methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate

C13H12N2O6S — CID 759592

IUPACmethyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)N[C@H]2CCSC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O6S/c1-21-12(17)8-4-7(5-9(6-8)15(19)20)11(16)14-10-2-3-22-13(10)18/h4-6,10H,2-3H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyMNEWINCQCNCJLD-JTQLQIEISA-N
MW324.31 g/mol
LogP1.14
Rot. Bonds4

About methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate

methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate (PubChem CID 759592) has the molecular formula C13H12N2O6S and a molecular weight of 324.31 g/mol. Its IUPAC name is methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate
PubChem CID759592
Molecular FormulaC13H12N2O6S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC Namemethyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)N[C@H]2CCSC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O6S/c1-21-12(17)8-4-7(5-9(6-8)15(19)20)11(16)14-10-2-3-22-13(10)18/h4-6,10H,2-3H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyMNEWINCQCNCJLD-JTQLQIEISA-N
XLogP1.14
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide
CID 3113374
methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate
CID 166216897
ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 31843673
2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide
CID 755948
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
CID 42929266
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate (CID 759592) is methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate is COC(=O)c1cc(C(=O)N[C@H]2CCSC2=O)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate?
The InChIKey is MNEWINCQCNCJLD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12N2O6S/c1-21-12(17)8-4-7(5-9(6-8)15(19)20)11(16)14-10-2-3-22-13(10)18/h4-6,10H,2-3H2,1H3,(H,14,16)/t10-/m0/s1.
What are the key properties of methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate?
methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate has a molecular weight of 324.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 759592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).