4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid

C18H25NO3 — CID 119185460

IUPAC4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid
SMILESCC(C)C1CCCCN1C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H25NO3/c1-13(2)16-5-3-4-12-19(16)17(20)11-8-14-6-9-15(10-7-14)18(21)22/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,21,22)
InChIKeyMBKGGSDWVYHHAB-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.35
Rot. Bonds5

About 4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid

4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid (PubChem CID 119185460) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid
PubChem CID119185460
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid
SMILESCC(C)C1CCCCN1C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H25NO3/c1-13(2)16-5-3-4-12-19(16)17(20)11-8-14-6-9-15(10-7-14)18(21)22/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,21,22)
InChIKeyMBKGGSDWVYHHAB-UHFFFAOYSA-N
XLogP3.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid
CID 119180819
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367
3-cyclohexyl-1-[(2R)-2-propan-2-ylpiperidin-1-yl]propan-1-one
CID 99808840
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119436726
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119437112
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119434972
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 119469653
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
ethane;1-(2-propan-2-ylpiperidin-1-yl)propan-1-one
CID 142558252
4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
CID 125148045
3-phenyl-1-(2-propan-2-ylpiperazin-1-yl)propan-1-one
CID 82246033
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 119435548

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid (CID 119185460) is 4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid is CC(C)C1CCCCN1C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid?
The InChIKey is MBKGGSDWVYHHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(2)16-5-3-4-12-19(16)17(20)11-8-14-6-9-15(10-7-14)18(21)22/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid?
4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid is sourced from PubChem (CID 119185460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).