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CAS 1820575-70-9 tert-butyl rac-[(3R,4R)-4-hydroxy-3-pyrrolidinyl]carbamate hydrochloride molecular structure lightbox
CAS RN: 1820575-70-9

tert-butyl rac-[(3R,4R)-4-hydroxy-3-pyrrolidinyl]carbamate hydrochloride

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Batchno.20260508 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1820575-70-9
  • Purity/Analytical Methods: >99.0%
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1820575-70-9 / tert-butyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamate;hydrochloride

Standard CAS: 1820575-70-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1820575-70-9
Multi CAS
No
Molecular Formula
C9H19ClN2O3
Molecular Weight
238.710000
Exact Mass
238.108420
SMILES
CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1O.Cl
InChI
InChI=1S/C9H18N2O3.ClH/c1-9(2,3)14-8(13)11-6-4-10-5-7(6)12;/h6-7,10,12H,4-5H2,1-3H3,(H,11,13);1H/t6-,7-;/m1./s1
InChIKey
UYFVSDFSFICTSZ-ZJLYAJKPSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
59.28
TPSA
70.59

LogP / Solubility

WLOGP
0.27
MLOGP
0.24
XLogP3
0.27
Consensus LogP
0.26
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
Class (SILICOS-IT)
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)
-3.99

Drug-likeness / Medicinal Chemistry

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

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