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CAS 478832-03-0 tert-Butyl (1-benzyl-5-oxopyrrolidin-3-yl)carbamate molecular structure lightbox
CAS RN: 478832-03-0

tert-Butyl (1-benzyl-5-oxopyrrolidin-3-yl)carbamate

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260411 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS478832-03-0
  • Purity/Analytical Methods: >99.0%
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478832-03-0 / tert-butyl N-(1-benzyl-5-oxopyrrolidin-3-yl)carbamate

Standard CAS: 478832-03-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
478832-03-0
Multi CAS
No
Molecular Formula
C16H22N2O3
Molecular Weight
290.360000
Exact Mass
290.163043
InChI
InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)17-13-9-14(19)18(11-13)10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)
InChIKey
FBSNXICUDZJXNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.63
TPSA
58.64

LogP / Solubility

WLOGP
2.31
MLOGP
2.05
XLogP3
1.7
Consensus LogP
2.02
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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