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CAS 1092352-11-8 1-Boc-2-(cyanoMethyl)pyrrolidine molecular structure lightbox
CAS RN: 1092352-11-8

1-Boc-2-(cyanoMethyl)pyrrolidine

  • Product code: SSC-010411
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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: 1g
  • Available purity: ＞97%
  • 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 1092352-11-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1092352-11-8 / tert-butyl 2-(cyanomethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(cyanomethyl)pyrrolidine-1-carboxylate | 1-BOC-2-(CYANOMETHYL)PYRROLIDINE | MFCD12912059

Standard CAS: 1092352-11-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1092352-11-8
Multi CAS
No
Molecular Formula
C11H18N2O2
Molecular Weight
210.270000
Exact Mass
210.136828
SMILES
CC(C)(C)OC(=O)N1CCCC1CC#N
InChI
InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-8-4-5-9(13)6-7-12/h9H,4-6,8H2,1-3H3
InChIKey
GSNDDHMLFYORQI-UHFFFAOYSA-N
Synonyms
tert-butyl 2-(cyanomethyl)pyrrolidine-1-carboxylate 1-BOC-2-(CYANOMETHYL)PYRROLIDINE MFCD12912059 tert-Butyl2-(cyanomethyl)pyrrolidine-1-carboxylate N-Boc-2-cyanomethylpyrrolidine

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.19
TPSA
53.33

LogP / Solubility

WLOGP
2.3
MLOGP
2.02
XLogP3
1.4
Consensus LogP
1.91
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-2.37

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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