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CAS 249736-45-6 N-[(1S)-1-(HydroxyMethyl)-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]-carbaMic Acid tert-Butyl Ester molecular structure lightbox
CAS RN: 249736-45-6

N-[(1S)-1-(HydroxyMethyl)-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]-carbaMic Acid tert-Butyl Ester

  • Product code: SSC-120330
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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, 1g, 5g, 0.25g, 10g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 249736-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Hong Kong Inquiry
1g ≥95% 2 In Stock Shenzhen Inquiry
5g ≥95% 2 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
10g ≥95% 1 In Stock Beijing Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

249736-45-6 / tert-butyl N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamate

Standard CAS: 249736-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
249736-45-6
Multi CAS
No
Molecular Formula
C12H22N2O4
Molecular Weight
258.310000
Exact Mass
258.157957
SMILES
CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)CO
InChI
InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-9(7-15)6-8-4-5-13-10(8)16/h8-9,15H,4-7H2,1-3H3,(H,13,16)(H,14,17)/t8-,9-/m0/s1
InChIKey
IASISKBRBNTMFU-IUCAKERBSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
65.98
TPSA
87.66

LogP / Solubility

WLOGP
0.4
MLOGP
0.36
XLogP3
0.1
Consensus LogP
0.29
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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