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CAS 1174020-64-4 (2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate molecular structure lightbox
CAS RN: 1174020-64-4

(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250920 100mg In stock Shanghai, Shandong Inquiry
Batchno.20251027 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1174020-64-4
  • Purity/Analytical Methods: >99.0%
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1174020-64-4 / tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate

1,1-Dimethylethyl 4-[[[(1R,2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-2-yl]carbonyl]amino]-1-piperidinecarboxylate | 1,1-Dimethylethyl 4-((((1R,2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo(3.2.1)oct-2-yl)carbonyl)amino)-1-piperidinecarboxylate | RefChem:213898

Standard CAS: 1174020-64-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1174020-64-4
Multi CAS
Yes
Molecular Formula
C17H28N4O5
Molecular Weight
368.400000
Exact Mass
368.205970
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O
InChI
InChI=1S/C17H28N4O5/c1-17(2,3)26-16(24)19-8-6-11(7-9-19)18-14(22)13-5-4-12-10-20(13)15(23)21(12)25/h11-13,25H,4-10H2,1-3H3,(H,18,22)/t12-,13+/m1/s1
InChIKey
SXKJDJFTBGADNS-OLZOCXBDSA-N
Synonyms
1,1-Dimethylethyl 4-[[[(1R,2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-2-yl]carbonyl]amino]-1-piperidinecarboxylate 1,1-Dimethylethyl 4-((((1R,2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo(3.2.1)oct-2-yl)carbonyl)amino)-1-piperidinecarboxylate RefChem:213898 tert-Butyl 4-((1R,2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamido)piperidine-1-carboxylate 1-Piperidinecarboxylic acid, 4-[[[(1R,2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-2-yl]carbonyl]amino]-, 1,1-dimethylethyl ester

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
91.51
TPSA
102.42

LogP / Solubility

WLOGP
1.16
MLOGP
1.04
XLogP3
0.4
Consensus LogP
0.87
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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