1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid

C16H21FN2O3 — CID 122005611

IUPAC1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCc1cc(C(C)NC(=O)N2CCC(C(=O)O)CC2)ccc1F
InChIInChI=1S/C16H21FN2O3/c1-10-9-13(3-4-14(10)17)11(2)18-16(22)19-7-5-12(6-8-19)15(20)21/h3-4,9,11-12H,5-8H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyAFRKTWHDIKTPEJ-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.70
Rot. Bonds3

About 1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid

1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 122005611) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID122005611
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCc1cc(C(C)NC(=O)N2CCC(C(=O)O)CC2)ccc1F
InChIInChI=1S/C16H21FN2O3/c1-10-9-13(3-4-14(10)17)11(2)18-16(22)19-7-5-12(6-8-19)15(20)21/h3-4,9,11-12H,5-8H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyAFRKTWHDIKTPEJ-UHFFFAOYSA-N
XLogP2.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124004
1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122011951
1-N-[1-(3,4-difluorophenyl)ethyl]-4-N-phenylpiperidine-1,4-dicarboxamide
CID 51275131
methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate
CID 124562986
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122010841
3-ethylsulfonyl-N-[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]azetidine-1-carboxamide
CID 138058104
1-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 94492379
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
1-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 114159335
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
1-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122008715

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid (CID 122005611) is 1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid is Cc1cc(C(C)NC(=O)N2CCC(C(=O)O)CC2)ccc1F.
What is the InChIKey of 1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is AFRKTWHDIKTPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-10-9-13(3-4-14(10)17)11(2)18-16(22)19-7-5-12(6-8-19)15(20)21/h3-4,9,11-12H,5-8H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 308.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122005611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).