1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C17H23FN2O3 — CID 122124004

IUPAC1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc([C@@H](C)NC(=O)N2CC(C)CC(C(=O)O)C2)ccc1F
InChIInChI=1S/C17H23FN2O3/c1-10-6-14(16(21)22)9-20(8-10)17(23)19-12(3)13-4-5-15(18)11(2)7-13/h4-5,7,10,12,14H,6,8-9H2,1-3H3,(H,19,23)(H,21,22)/t10?,12-,14?/m1/s1
InChIKeyWQROEKDVULUFSG-KSGYAGIASA-N
MW322.38 g/mol
LogP2.95
Rot. Bonds3

About 1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122124004) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122124004
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc([C@@H](C)NC(=O)N2CC(C)CC(C(=O)O)C2)ccc1F
InChIInChI=1S/C17H23FN2O3/c1-10-6-14(16(21)22)9-20(8-10)17(23)19-12(3)13-4-5-15(18)11(2)7-13/h4-5,7,10,12,14H,6,8-9H2,1-3H3,(H,19,23)(H,21,22)/t10?,12-,14?/m1/s1
InChIKeyWQROEKDVULUFSG-KSGYAGIASA-N
XLogP2.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122005611
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121901
1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123500
3-ethylsulfonyl-N-[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]azetidine-1-carboxamide
CID 138058104
1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122890
5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122123920
1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121905
1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122726
5-methyl-1-(3-methylbutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122121872
5-methyl-1-(1,1,1-trifluoropropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122103139
5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122332

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122124004) is 1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is Cc1cc([C@@H](C)NC(=O)N2CC(C)CC(C(=O)O)C2)ccc1F.
What is the InChIKey of 1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is WQROEKDVULUFSG-KSGYAGIASA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-10-6-14(16(21)22)9-20(8-10)17(23)19-12(3)13-4-5-15(18)11(2)7-13/h4-5,7,10,12,14H,6,8-9H2,1-3H3,(H,19,23)(H,21,22)/t10?,12-,14?/m1/s1.
What are the key properties of 1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 322.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).