3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid

C12H12Cl2N2O3 — CID 82830786

IUPAC3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=O)C2CCNC2)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2O3/c13-8-3-7(12(18)19)4-9(14)10(8)16-11(17)6-1-2-15-5-6/h3-4,6,15H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyPSVDKQOQOHILIG-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.24
Rot. Bonds3

About 3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid

3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid (PubChem CID 82830786) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.14 g/mol. Its IUPAC name is 3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid
PubChem CID82830786
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.14 g/mol
Exact Mass302.02
IUPAC Name3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=O)C2CCNC2)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2O3/c13-8-3-7(12(18)19)4-9(14)10(8)16-11(17)6-1-2-15-5-6/h3-4,6,15H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyPSVDKQOQOHILIG-UHFFFAOYSA-N
XLogP2.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-4-(cyclohex-3-ene-1-carbonylamino)benzoic acid
CID 82830546
3,5-dichloro-4-[(2-piperidin-4-ylacetyl)amino]benzoic acid
CID 82812101
5-chloro-3-methyl-2-(piperidine-3-carbonylamino)benzoic acid
CID 142738187
N-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 63006642
3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 63188319
3,5-dichloro-4-(morpholine-3-carbonylamino)benzoic acid
CID 82831092
N-(4-chloro-3-cyanophenyl)pyrrolidine-3-carboxamide
CID 63005956
3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid
CID 91688308
(3S)-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 29294269
N-(3-chlorophenyl)pyrrolidine-3-carboxamide
CID 63006640
N-(5-chloro-2-fluorophenyl)pyrrolidine-3-carboxamide
CID 63007340
(2R)-2-(2-chlorophenyl)-2-(pyrrolidine-3-carbonylamino)acetic acid
CID 107315387

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid (CID 82830786) is 3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid is O=C(O)c1cc(Cl)c(NC(=O)C2CCNC2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid?
The InChIKey is PSVDKQOQOHILIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c13-8-3-7(12(18)19)4-9(14)10(8)16-11(17)6-1-2-15-5-6/h3-4,6,15H,1-2,5H2,(H,16,17)(H,18,19).
What are the key properties of 3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid?
3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid has a molecular weight of 303.14 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid is sourced from PubChem (CID 82830786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).