(6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C12H16N2O7S — CID 88811205

IUPAC(6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCOC1(NC=O)C(=O)N2CC(COC(C)=O)(C(=O)O)CS[C@@H]21
InChIInChI=1S/C12H16N2O7S/c1-7(16)21-4-11(10(18)19)3-14-8(17)12(20-2,13-6-15)9(14)22-5-11/h6,9H,3-5H2,1-2H3,(H,13,15)(H,18,19)/t9-,11?,12?/m1/s1
InChIKeyRTJIIKFXYPQZEJ-OIKLOGQESA-N
MW332.33 g/mol
LogP-1.38
Rot. Bonds6

About (6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88811205) has the molecular formula C12H16N2O7S and a molecular weight of 332.33 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88811205
Molecular FormulaC12H16N2O7S
Molecular Weight332.33 g/mol
Exact Mass332.07
IUPAC Name(6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCOC1(NC=O)C(=O)N2CC(COC(C)=O)(C(=O)O)CS[C@@H]21
InChIInChI=1S/C12H16N2O7S/c1-7(16)21-4-11(10(18)19)3-14-8(17)12(20-2,13-6-15)9(14)22-5-11/h6,9H,3-5H2,1-2H3,(H,13,15)(H,18,19)/t9-,11?,12?/m1/s1
InChIKeyRTJIIKFXYPQZEJ-OIKLOGQESA-N
XLogP-1.38
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70564889
(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-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88606961
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 67768665
(6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70531590
(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635867
(6R)-3-(acetyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88683629
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70544204
(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)-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,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
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88811205) is (6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COC1(NC=O)C(=O)N2CC(COC(C)=O)(C(=O)O)CS[C@@H]21.
What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is RTJIIKFXYPQZEJ-OIKLOGQESA-N. The full InChI is InChI=1S/C12H16N2O7S/c1-7(16)21-4-11(10(18)19)3-14-8(17)12(20-2,13-6-15)9(14)22-5-11/h6,9H,3-5H2,1-2H3,(H,13,15)(H,18,19)/t9-,11?,12?/m1/s1.
What are the key properties of (6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 332.33 g/mol, XLogP of -1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(acetyloxymethyl)-7-formamido-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88811205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).