(6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C14H17ClN2O7S — CID 88606961

IUPAC(6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)CC(=O)CCl)C(=O)N2C1
InChIInChI=1S/C14H17ClN2O7S/c1-7(18)24-5-14(13(22)23)4-17-11(21)10(12(17)25-6-14)16-9(20)2-8(19)3-15/h10,12H,2-6H2,1H3,(H,16,20)(H,22,23)/t10?,12-,14?/m1/s1
InChIKeyOOLUAPJGPGSDNR-KSGYAGIASA-N
MW392.82 g/mol
LogP-0.78
Rot. Bonds7

About (6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88606961) has the molecular formula C14H17ClN2O7S and a molecular weight of 392.82 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88606961
Molecular FormulaC14H17ClN2O7S
Molecular Weight392.82 g/mol
Exact Mass392.04
IUPAC Name(6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)CC(=O)CCl)C(=O)N2C1
InChIInChI=1S/C14H17ClN2O7S/c1-7(18)24-5-14(13(22)23)4-17-11(21)10(12(17)25-6-14)16-9(20)2-8(19)3-15/h10,12H,2-6H2,1H3,(H,16,20)(H,22,23)/t10?,12-,14?/m1/s1
InChIKeyOOLUAPJGPGSDNR-KSGYAGIASA-N
XLogP-0.78
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Related Compounds

(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70503507
(6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(4-methylphenyl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88691652
(6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88690923
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67894782
(6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173429370
(6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173423105
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173108910
sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88703181
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70603860
(6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173389334
(6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67859820
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 67768665

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88606961) is (6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)CC(=O)CCl)C(=O)N2C1.
What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is OOLUAPJGPGSDNR-KSGYAGIASA-N. The full InChI is InChI=1S/C14H17ClN2O7S/c1-7(18)24-5-14(13(22)23)4-17-11(21)10(12(17)25-6-14)16-9(20)2-8(19)3-15/h10,12H,2-6H2,1H3,(H,16,20)(H,22,23)/t10?,12-,14?/m1/s1.
What are the key properties of (6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 392.82 g/mol, XLogP of -0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88606961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).