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CAS 1374130-05-8 (R)-tert-Butyl 2-methyl-1,4-diazepane-1-carboxylate molecular structure lightbox
CAS RN: 1374130-05-8

(R)-tert-Butyl 2-methyl-1,4-diazepane-1-carboxylate

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Batchno.20250308 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1374130-05-8
  • Purity/Analytical Methods: >99.0%
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1374130-05-8 / tert-butyl (2R)-2-methyl-1,4-diazepane-1-carboxylate

Standard CAS: 1374130-05-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374130-05-8
Multi CAS
No
Molecular Formula
C11H22N2O2
Molecular Weight
214.300000
Exact Mass
214.168128
SMILES
C[C@@H]1CNCCCN1C(=O)OC(C)(C)C
InChI
InChI=1S/C11H22N2O2/c1-9-8-12-6-5-7-13(9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m1/s1
InChIKey
FPUHWSHGYILARO-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.89
TPSA
41.57

LogP / Solubility

WLOGP
1.61
MLOGP
1.41
XLogP3
1.2
Consensus LogP
1.41
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.89

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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