CAS RN: 1016259-87-2
tert-butyl (3S,4S)-3-amino-4-(hydroxymethyl)pyrrolidine-1-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260412 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1016259-87-2
- Purity/Analytical Methods: >99.0%
1016259-87-2 / tert-butyl (3S,4S)-3-amino-4-(hydroxymethyl)pyrrolidine-1-carboxylate
TERT-BUTYL 3-AMINO-4-(HYDROXYMETHYL)PYRROLIDINE-1-CARBOXYLATE | 1-Pyrrolidinecarboxylic acid, 3-amino-4-(hydroxymethyl)-, 1,1-dimethylethyl ester | Cis-1-boc-3-amino-4-(hydroxymethyl)pyrrolidine
Basic Information
CAS
1016259-87-2
Multi CAS
Yes
Molecular Formula
C10H20N2O3
Molecular Weight
216.280000
Exact Mass
216.147393
SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@@H](C1)N)CO
InChI
InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-4-7(6-13)8(11)5-12/h7-8,13H,4-6,11H2,1-3H3/t7-,8-/m1/s1
InChIKey
ZJLQOBHAWWWERW-HTQZYQBOSA-N
Synonyms
TERT-BUTYL 3-AMINO-4-(HYDROXYMETHYL)PYRROLIDINE-1-CARBOXYLATE
1-Pyrrolidinecarboxylic acid, 3-amino-4-(hydroxymethyl)-, 1,1-dimethylethyl ester
Cis-1-boc-3-amino-4-(hydroxymethyl)pyrrolidine
MFCD11847979
1-Boc-3-amino-4-(hydroxymethyl)pyrrolidine
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.36
TPSA
75.79
LogP / Solubility
WLOGP
0.17
MLOGP
0.15
XLogP3
0.1
Consensus LogP
0.14
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.33
Class (SILICOS-IT)
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)
-3.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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