CAS RN: 120871-72-9
(3R,4S)-tert-butyl 3-allyl-4-hydroxypyrrolidine-1-carboxylate
- Product code: SSC-022205
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
120871-72-9 / tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
(3R,4S)-tert-Butyl 3-allyl-4-hydroxypyrrolidine-1-carboxylate | tert-Butyl (3,4)-trans-3-allyl-4-hydroxypyrrolidine-1-carboxylate | tert-butyl (3S,4R)-3-hydroxy-4-(prop-2-en-1-yl)pyrrolidine-1-carboxylate
Basic Information
CAS
120871-72-9
Multi CAS
Yes
Molecular Formula
C12H21NO3
Molecular Weight
227.300000
Exact Mass
227.152144
SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)O)CC=C
InChI
InChI=1S/C12H21NO3/c1-5-6-9-7-13(8-10(9)14)11(15)16-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3/t9-,10-/m1/s1
InChIKey
XWAFVZGCUNQYNV-NXEZZACHSA-N
Synonyms
(3R,4S)-tert-Butyl 3-allyl-4-hydroxypyrrolidine-1-carboxylate
tert-Butyl (3,4)-trans-3-allyl-4-hydroxypyrrolidine-1-carboxylate
tert-butyl (3S,4R)-3-hydroxy-4-(prop-2-en-1-yl)pyrrolidine-1-carboxylate
tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
rel-(3R,4S)-tert-Butyl 3-allyl-4-hydroxypyrrolidine-1-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.12
TPSA
49.77
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
1.6
Consensus LogP
1.66
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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