3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid

C16H21NO3 — CID 103925973

IUPAC3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid
SMILESCC(C)C1CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H21NO3/c1-11(2)12-6-8-17(9-7-12)15(18)13-4-3-5-14(10-13)16(19)20/h3-5,10-12H,6-9H2,1-2H3,(H,19,20)
InChIKeyQOKOTSNRQDQGFJ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.89
Rot. Bonds3

About 3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid

3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid (PubChem CID 103925973) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid
PubChem CID103925973
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid
SMILESCC(C)C1CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H21NO3/c1-11(2)12-6-8-17(9-7-12)15(18)13-4-3-5-14(10-13)16(19)20/h3-5,10-12H,6-9H2,1-2H3,(H,19,20)
InChIKeyQOKOTSNRQDQGFJ-UHFFFAOYSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide
CID 103495637
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
3-[4-(methylcarbamoyl)piperidine-1-carbonyl]benzoic acid
CID 61440069
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-methylbenzamide
CID 119520999
(3,5-dimethylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025498
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
CID 2050859
(4-amino-3-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103821216

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid?
The IUPAC name of 3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid (CID 103925973) is 3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid is CC(C)C1CCN(C(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid?
The InChIKey is QOKOTSNRQDQGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(2)12-6-8-17(9-7-12)15(18)13-4-3-5-14(10-13)16(19)20/h3-5,10-12H,6-9H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid?
3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 103925973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).