CAS RN: 1013920-62-1
(S)-tert-Butyl 1-acetylpyrrolidin-3-ylcarbamate
- Product code: SSC-002228
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1013920-62-1 / tert-butyl N-[(3S)-1-acetylpyrrolidin-3-yl]carbamate
1-Acetyl-3-(BOC-Amino)pyrrolidine | tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate | (S)-tert-Butyl (1-acetylpyrrolidin-3-yl)carbamate
Basic Information
CAS
1013920-62-1
Multi CAS
Yes
Molecular Formula
C11H20N2O3
Molecular Weight
228.290000
Exact Mass
228.147393
SMILES
CC(=O)N1CC[C@@H](C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H20N2O3/c1-8(14)13-6-5-9(7-13)12-10(15)16-11(2,3)4/h9H,5-7H2,1-4H3,(H,12,15)/t9-/m0/s1
InChIKey
LCOCMEGQRKOYAP-VIFPVBQESA-N
Synonyms
1-Acetyl-3-(BOC-Amino)pyrrolidine
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
(S)-tert-Butyl (1-acetylpyrrolidin-3-yl)carbamate
SCHEMBL1649898
LCOCMEGQRKOYAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.03
TPSA
58.64
LogP / Solubility
WLOGP
1.13
MLOGP
1
XLogP3
0.6
Consensus LogP
0.91
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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