1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid

C17H22ClFN2O3 — CID 122009567

IUPAC1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C17H22ClFN2O3/c1-10(2)15(13-6-5-12(18)8-14(13)19)20-17(24)21-7-3-4-11(9-21)16(22)23/h5-6,8,10-11,15H,3-4,7,9H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyIQGOOBLNKLZERA-UHFFFAOYSA-N
MW356.83 g/mol
LogP3.68
Rot. Bonds4

About 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid

1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122009567) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122009567
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Name1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C17H22ClFN2O3/c1-10(2)15(13-6-5-12(18)8-14(13)19)20-17(24)21-7-3-4-11(9-21)16(22)23/h5-6,8,10-11,15H,3-4,7,9H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyIQGOOBLNKLZERA-UHFFFAOYSA-N
XLogP3.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122012056
1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122077985
2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid
CID 99784125
1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid
CID 122000122
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010844
1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122001887
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173939
(3R)-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 81120052
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid (CID 122009567) is 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid is CC(C)C(NC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1F.
What is the InChIKey of 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is IQGOOBLNKLZERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c1-10(2)15(13-6-5-12(18)8-14(13)19)20-17(24)21-7-3-4-11(9-21)16(22)23/h5-6,8,10-11,15H,3-4,7,9H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 356.83 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122009567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).