1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid

C18H25NO3 — CID 82026436

IUPAC1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid
SMILESCC(C)c1ccc(C(=O)C(C)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H25NO3/c1-12(2)14-4-6-15(7-5-14)17(20)13(3)19-10-8-16(9-11-19)18(21)22/h4-7,12-13,16H,8-11H2,1-3H3,(H,21,22)
InChIKeyLCNXNIRRESIRKX-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.18
Rot. Bonds5

About 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid

1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid (PubChem CID 82026436) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid
PubChem CID82026436
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid
SMILESCC(C)c1ccc(C(=O)C(C)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H25NO3/c1-12(2)14-4-6-15(7-5-14)17(20)13(3)19-10-8-16(9-11-19)18(21)22/h4-7,12-13,16H,8-11H2,1-3H3,(H,21,22)
InChIKeyLCNXNIRRESIRKX-UHFFFAOYSA-N
XLogP3.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 82136214
1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
CID 62037525
1-phenyl-2-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103498907
1-(1-naphthalen-2-ylethyl)piperidine-4-carboxylic acid
CID 65054272
2-(4-aminopiperidin-1-yl)-1-phenylpropan-1-one
CID 62031296
(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677629
1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 5138968
1-(4-chlorophenyl)-2-(4-ethylpiperidin-1-yl)propan-1-one
CID 61421542
1-[1-(4-propan-2-yloxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 65056333
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid (CID 82026436) is 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid is CC(C)c1ccc(C(=O)C(C)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid?
The InChIKey is LCNXNIRRESIRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12(2)14-4-6-15(7-5-14)17(20)13(3)19-10-8-16(9-11-19)18(21)22/h4-7,12-13,16H,8-11H2,1-3H3,(H,21,22).
What are the key properties of 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid?
1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82026436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).