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

C14H22ClNO4S — CID 70431353

IUPAC2-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
SMILESCC(C)OC(C)(C)OC(=O)[C@@H]1N2C(=O)[C@@H](Cl)[C@H]2SC1(C)C
InChIInChI=1S/C14H22ClNO4S/c1-7(2)19-14(5,6)20-12(18)9-13(3,4)21-11-8(15)10(17)16(9)11/h7-9,11H,1-6H3/t8-,9+,11-/m1/s1
InChIKeyUEFNARALWSUFFQ-WCABBAIRSA-N
MW335.85 g/mol
LogP2.36
Rot. Bonds4

About 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

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 (PubChem CID 70431353) has the molecular formula C14H22ClNO4S and a molecular weight of 335.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID70431353
Molecular FormulaC14H22ClNO4S
Molecular Weight335.85 g/mol
Exact Mass335.10
IUPAC Name2-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
SMILESCC(C)OC(C)(C)OC(=O)[C@@H]1N2C(=O)[C@@H](Cl)[C@H]2SC1(C)C
InChIInChI=1S/C14H22ClNO4S/c1-7(2)19-14(5,6)20-12(18)9-13(3,4)21-11-8(15)10(17)16(9)11/h7-9,11H,1-6H3/t8-,9+,11-/m1/s1
InChIKeyUEFNARALWSUFFQ-WCABBAIRSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.85
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-yloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

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
propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431603
(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431087
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
2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54199762
1-propan-2-yloxycarbonyloxyethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70569162
1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70432204
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431177
1-(2-methylpropanoyloxy)ethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431614
(2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde
CID 130997130
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
methyl (5R,6S)-3,3-dimethyl-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22824549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(C)(C)OC(=O)[C@@H]1N2C(=O)[C@@H](Cl)[C@H]2SC1(C)C.
What is the InChIKey of 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?
The InChIKey is UEFNARALWSUFFQ-WCABBAIRSA-N. The full InChI is InChI=1S/C14H22ClNO4S/c1-7(2)19-14(5,6)20-12(18)9-13(3,4)21-11-8(15)10(17)16(9)11/h7-9,11H,1-6H3/t8-,9+,11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 335.85 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70431353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).