3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid

C14H17ClN2O3 — CID 81151366

IUPAC3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid
SMILESCNC(=O)C1CCN(c2ccc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C14H17ClN2O3/c1-16-13(18)9-4-6-17(7-5-9)12-3-2-10(14(19)20)8-11(12)15/h2-3,8-9H,4-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyPOIALYNYFUXHFN-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.00
Rot. Bonds3

About 3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid

3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid (PubChem CID 81151366) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid
PubChem CID81151366
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid
SMILESCNC(=O)C1CCN(c2ccc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C14H17ClN2O3/c1-16-13(18)9-4-6-17(7-5-9)12-3-2-10(14(19)20)8-11(12)15/h2-3,8-9H,4-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyPOIALYNYFUXHFN-UHFFFAOYSA-N
XLogP2.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
1-(3-chloro-4-iodobenzoyl)-N-methylpiperidine-4-carboxamide
CID 103734766
4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid
CID 113417943
1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide
CID 62493518
1-(4-amino-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 61296551
3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 79170793
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
CID 64683147
3-[4-(methylcarbamoyl)piperidine-1-carbonyl]benzoic acid
CID 61440069
3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid
CID 79694163
1-[3-chloro-4-[4-(1-hydroxyethyl)piperidin-1-yl]phenyl]ethanone
CID 106836224

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid (CID 81151366) is 3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid is CNC(=O)C1CCN(c2ccc(C(=O)O)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid?
The InChIKey is POIALYNYFUXHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-16-13(18)9-4-6-17(7-5-9)12-3-2-10(14(19)20)8-11(12)15/h2-3,8-9H,4-7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid?
3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid has a molecular weight of 296.75 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 81151366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).