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CAS 1416450-61-7 (S)-3-(Boc-amino)pyrrolidine hydrochloride molecular structure lightbox
CAS RN: 1416450-61-7

(S)-3-(Boc-amino)pyrrolidine hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1416450-61-7
  • Purity/Analytical Methods: >99.0%
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1416450-61-7 / tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;hydrochloride

Standard CAS: 1416450-61-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416450-61-7
Multi CAS
No
Molecular Formula
C9H19ClN2O2
Molecular Weight
222.710000
Exact Mass
222.113506
SMILES
CC(C)(C)OC(=O)N[C@H]1CCNC1.Cl
InChI
InChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)11-7-4-5-10-6-7;/h7,10H,4-6H2,1-3H3,(H,11,12);1H/t7-;/m0./s1
InChIKey
UYIZWZJKNFDMPB-FJXQXJEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.89
TPSA
50.36

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
1.29
Consensus LogP
1.24
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-3.16

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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