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CAS 1251009-99-0 benzyl tert-butyl bicyclo[2.1.1]hexane-1,4-diyldicarbamate molecular structure lightbox
CAS RN: 1251009-99-0

benzyl tert-butyl bicyclo[2.1.1]hexane-1,4-diyldicarbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260123 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1251009-99-0
  • Purity/Analytical Methods: >99.0%
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1251009-99-0 / benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.1.1]hexanyl]carbamate

Standard CAS: 1251009-99-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251009-99-0
Multi CAS
No
Molecular Formula
C19H26N2O4
Molecular Weight
346.400000
Exact Mass
346.189257
SMILES
CC(C)(C)OC(=O)NC12CCC(C1)(C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C19H26N2O4/c1-17(2,3)25-16(23)21-19-10-9-18(12-19,13-19)20-15(22)24-11-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,22)(H,21,23)
InChIKey
AEOFMEFJSSVWFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
93.06
TPSA
76.66

LogP / Solubility

WLOGP
3.5
MLOGP
3.1
XLogP3
2.9
Consensus LogP
3.17
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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