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CAS 1401673-03-7 (R)-3-(1-Pyridin-2-yl-ethylaMino)-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1401673-03-7

(R)-3-(1-Pyridin-2-yl-ethylaMino)-pyrrolidine-1-carboxylic acid tert-butyl ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260226 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1401673-03-7
  • Purity/Analytical Methods: >99.0%
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1401673-03-7 / tert-butyl (3R)-3-(1-pyridin-2-ylethylamino)pyrrolidine-1-carboxylate

Standard CAS: 1401673-03-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1401673-03-7
Multi CAS
No
Molecular Formula
C16H25N3O2
Molecular Weight
291.390000
Exact Mass
291.194677
SMILES
CC(C1=CC=CC=N1)N[C@@H]2CCN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C16H25N3O2/c1-12(14-7-5-6-9-17-14)18-13-8-10-19(11-13)15(20)21-16(2,3)4/h5-7,9,12-13,18H,8,10-11H2,1-4H3/t12?,13-/m1/s1
InChIKey
SHSRBPGOGUWTTM-ZGTCLIOFSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82
TPSA
54.46

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
1.7
Consensus LogP
2.29
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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