2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid

C23H19N3O8S — CID 70633286

IUPAC2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
SMILESCC1=CN2C(=O)C(NC(=O)c3ccccc3C(=O)O)[C@H]2SC1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O8S/c1-12-10-25-20(28)17(24-19(27)15-4-2-3-5-16(15)22(29)30)21(25)35-18(12)23(31)34-11-13-6-8-14(9-7-13)26(32)33/h2-10,17-18,21H,11H2,1H3,(H,24,27)(H,29,30)/t17?,18?,21-/m1/s1
InChIKeyZXAWTFYWAHZSNH-WIXQSORDSA-N
MW497.49 g/mol
LogP2.32
Rot. Bonds7

About 2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid

2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid (PubChem CID 70633286) has the molecular formula C23H19N3O8S and a molecular weight of 497.49 g/mol. Its IUPAC name is 2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
PubChem CID70633286
Molecular FormulaC23H19N3O8S
Molecular Weight497.49 g/mol
Exact Mass497.09
IUPAC Name2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
SMILESCC1=CN2C(=O)C(NC(=O)c3ccccc3C(=O)O)[C@H]2SC1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O8S/c1-12-10-25-20(28)17(24-19(27)15-4-2-3-5-16(15)22(29)30)21(25)35-18(12)23(31)34-11-13-6-8-14(9-7-13)26(32)33/h2-10,17-18,21H,11H2,1H3,(H,24,27)(H,29,30)/t17?,18?,21-/m1/s1
InChIKeyZXAWTFYWAHZSNH-WIXQSORDSA-N
XLogP2.32
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid with MolForge

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Related Compounds

tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 70635510
(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675440
(4-nitrophenyl)methyl (6S)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22811450
(4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one
CID 88818264
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
(4-nitrophenyl)methyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70406018
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67928276
(4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10941074
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
CID 122605255
2-[[(6R)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 70633087
(4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70627519

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid (CID 70633286) is 2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid is CC1=CN2C(=O)C(NC(=O)c3ccccc3C(=O)O)[C@H]2SC1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid?
The InChIKey is ZXAWTFYWAHZSNH-WIXQSORDSA-N. The full InChI is InChI=1S/C23H19N3O8S/c1-12-10-25-20(28)17(24-19(27)15-4-2-3-5-16(15)22(29)30)21(25)35-18(12)23(31)34-11-13-6-8-14(9-7-13)26(32)33/h2-10,17-18,21H,11H2,1H3,(H,24,27)(H,29,30)/t17?,18?,21-/m1/s1.
What are the key properties of 2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid?
2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid has a molecular weight of 497.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 70633286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).