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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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).