1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C18H22F2N2O3 — CID 122123500

IUPAC1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESC=C(C)C(NC(=O)N1CC(C)CC(C(=O)O)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H22F2N2O3/c1-10(2)16(12-4-5-14(19)15(20)7-12)21-18(25)22-8-11(3)6-13(9-22)17(23)24/h4-5,7,11,13,16H,1,6,8-9H2,2-3H3,(H,21,25)(H,23,24)
InChIKeyHSZKVDCKMCBHFQ-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.33
Rot. Bonds4

About 1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122123500) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122123500
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESC=C(C)C(NC(=O)N1CC(C)CC(C(=O)O)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H22F2N2O3/c1-10(2)16(12-4-5-14(19)15(20)7-12)21-18(25)22-8-11(3)6-13(9-22)17(23)24/h4-5,7,11,13,16H,1,6,8-9H2,2-3H3,(H,21,25)(H,23,24)
InChIKeyHSZKVDCKMCBHFQ-UHFFFAOYSA-N
XLogP3.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124004
1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122890
1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121901
1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118095
1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122233
1-[(2,6-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101826
1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103164
5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
1-[[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123325
1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962
5-methyl-1-(3-methylbutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122121872
(2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide
CID 129398822

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122123500) is 1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is C=C(C)C(NC(=O)N1CC(C)CC(C(=O)O)C1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is HSZKVDCKMCBHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c1-10(2)16(12-4-5-14(19)15(20)7-12)21-18(25)22-8-11(3)6-13(9-22)17(23)24/h4-5,7,11,13,16H,1,6,8-9H2,2-3H3,(H,21,25)(H,23,24).
What are the key properties of 1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 352.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122123500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).