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CAS 1279025-72-7 tert-Butyl ((3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl)carbamate hydrochloride molecular structure lightbox
CAS RN: 1279025-72-7

tert-Butyl ((3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl)carbamate hydrochloride

  • Product code: SSC-035255
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1279025-72-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1279025-72-7 / tert-butyl N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate;hydrochloride

Standard CAS: 1279025-72-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1279025-72-7
Multi CAS
No
Molecular Formula
C10H21ClN2O3
Molecular Weight
252.740000
Exact Mass
252.124070
SMILES
CC(C)(C)OC(=O)N[C@@H]1C[C@@H](NC1)CO.Cl
InChI
InChI=1S/C10H20N2O3.ClH/c1-10(2,3)15-9(14)12-7-4-8(6-13)11-5-7;/h7-8,11,13H,4-6H2,1-3H3,(H,12,14);1H/t7-,8-;/m1./s1
InChIKey
YNASECDCFXDYHN-SCLLHFNJSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
63.9
TPSA
70.59

LogP / Solubility

WLOGP
0.66
MLOGP
0.58
XLogP3
0.66
Consensus LogP
0.63
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
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)
-3.8

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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