2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H22ClNO8S — CID 70504110

IUPAC2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)OC(=O)OC(C)(C)OC(=O)[C@@H]1N2C(=O)[C@@H](Cl)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C15H22ClNO8S/c1-7(2)23-13(20)25-15(5,6)24-12(19)9-14(3,4)26(21,22)11-8(16)10(18)17(9)11/h7-9,11H,1-6H3/t8-,9+,11-/m1/s1
InChIKeyWJGFSBQHCXHFKY-WCABBAIRSA-N
MW411.86 g/mol
LogP1.18
Rot. Bonds4

About 2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70504110) has the molecular formula C15H22ClNO8S and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70504110
Molecular FormulaC15H22ClNO8S
Molecular Weight411.86 g/mol
Exact Mass411.08
IUPAC Name2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)OC(=O)OC(C)(C)OC(=O)[C@@H]1N2C(=O)[C@@H](Cl)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C15H22ClNO8S/c1-7(2)23-13(20)25-15(5,6)24-12(19)9-14(3,4)26(21,22)11-8(16)10(18)17(9)11/h7-9,11H,1-6H3/t8-,9+,11-/m1/s1
InChIKeyWJGFSBQHCXHFKY-WCABBAIRSA-N
XLogP1.18
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70587464
2-propan-2-yloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431353
1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70482291
[(1R)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13338357
2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431506
chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54500475
2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54483585
2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54199762
(2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91931073
benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53316467
(2S,5R,6S)-6-[amino(ethoxy)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70465770
benzyl (2S,5R,6R)-6-(chloromethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22823750

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70504110) is 2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)OC(=O)OC(C)(C)OC(=O)[C@@H]1N2C(=O)[C@@H](Cl)[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of 2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WJGFSBQHCXHFKY-WCABBAIRSA-N. The full InChI is InChI=1S/C15H22ClNO8S/c1-7(2)23-13(20)25-15(5,6)24-12(19)9-14(3,4)26(21,22)11-8(16)10(18)17(9)11/h7-9,11H,1-6H3/t8-,9+,11-/m1/s1.
What are the key properties of 2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 411.86 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxycarbonyloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70504110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).