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CAS 1049677-42-0 Octahydro-pyrido[1,2-a]pyrazine-2,7-dicarboxylic acid 2-tert-butyl ester molecular structure lightbox
CAS RN: 1049677-42-0

Octahydro-pyrido[1,2-a]pyrazine-2,7-dicarboxylic acid 2-tert-butyl ester

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Batchno.20260129 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1049677-42-0
  • Purity/Analytical Methods: >99.0%
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1049677-42-0 / 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carboxylic acid

2-(Tert-butoxycarbonyl)octahydro-2h-pyrido[1,2-a]pyrazine-7-carboxylic acid | 2-tert-butoxycarbonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carboxylic acid | Octahydro-pyrido[1,2-a]pyrazine-2,7-dicarboxylic acid 2-tert-butyl ester

Standard CAS: 1049677-42-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1049677-42-0
Multi CAS
No
Molecular Formula
C14H24N2O4
Molecular Weight
284.350000
Exact Mass
284.173607
SMILES
CC(C)(C)OC(=O)N1CCN2CC(CCC2C1)C(=O)O
InChI
InChI=1S/C14H24N2O4/c1-14(2,3)20-13(19)16-7-6-15-8-10(12(17)18)4-5-11(15)9-16/h10-11H,4-9H2,1-3H3,(H,17,18)
InChIKey
NVEMTTUHZVHPAP-UHFFFAOYSA-N
Synonyms
2-(Tert-butoxycarbonyl)octahydro-2h-pyrido[1,2-a]pyrazine-7-carboxylic acid 2-tert-butoxycarbonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carboxylic acid Octahydro-pyrido[1,2-a]pyrazine-2,7-dicarboxylic acid 2-tert-butyl ester 2-[(tert-butoxy)carbonyl]-octahydro-1H-pyrido[1,2-a]piperazine-7-carboxylic acid 2-Boc-Octahydro-pyrido[1,2-a]pyrazine-7-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.53
TPSA
70.08

LogP / Solubility

WLOGP
1.4
MLOGP
1.24
XLogP3
-1.3
Consensus LogP
0.45
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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