5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid

C12H10ClNO5 — CID 93366698

IUPAC5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)ccc1Cl
InChIInChI=1S/C12H10ClNO5/c13-9-2-1-5(3-8(9)12(18)19)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)(H,18,19)/t6-,7+/m1/s1
InChIKeyVTGDBVIYOYBAAJ-RQJHMYQMSA-N
MW283.67 g/mol
LogP1.70
Rot. Bonds4

About 5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid

5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid (PubChem CID 93366698) has the molecular formula C12H10ClNO5 and a molecular weight of 283.67 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid
PubChem CID93366698
Molecular FormulaC12H10ClNO5
Molecular Weight283.67 g/mol
Exact Mass283.02
IUPAC Name5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)ccc1Cl
InChIInChI=1S/C12H10ClNO5/c13-9-2-1-5(3-8(9)12(18)19)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)(H,18,19)/t6-,7+/m1/s1
InChIKeyVTGDBVIYOYBAAJ-RQJHMYQMSA-N
XLogP1.70
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 107618657
2-[(5-acetamido-2-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 119180306
2-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270444
2-chloro-5-(cyclooctanecarbonylamino)benzoic acid
CID 65019289
2-chloro-5-(cycloheptanecarbonylamino)benzoic acid
CID 62587194
2-[(2,5-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270465
2-chloro-5-[(3-methylcyclobutyl)amino]benzoic acid
CID 103561486
methyl 2-chloro-5-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 34159022
methyl 2-chloro-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 34159016
2-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975390
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
2-[[4-(carbamoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868238

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid (CID 93366698) is 5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid is O=C(O)c1cc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)ccc1Cl.
What is the InChIKey of 5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid?
The InChIKey is VTGDBVIYOYBAAJ-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H10ClNO5/c13-9-2-1-5(3-8(9)12(18)19)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)(H,18,19)/t6-,7+/m1/s1.
What are the key properties of 5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid?
5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid has a molecular weight of 283.67 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 93366698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).