(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid

C15H19FN2O3 — CID 81117692

IUPAC(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H19FN2O3/c1-17(9-11-4-6-13(16)7-5-11)15(21)18-8-2-3-12(10-18)14(19)20/h4-7,12H,2-3,8-10H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyJKQVPCKHQBTKAQ-LBPRGKRZSA-N
MW294.33 g/mol
LogP2.17
Rot. Bonds3

About (3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid

(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 81117692) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is (3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID81117692
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H19FN2O3/c1-17(9-11-4-6-13(16)7-5-11)15(21)18-8-2-3-12(10-18)14(19)20/h4-7,12H,2-3,8-10H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyJKQVPCKHQBTKAQ-LBPRGKRZSA-N
XLogP2.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032088
(3R)-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81121086
(3R)-1-[furan-3-ylmethyl(methyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120132
1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030695
(2R)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922881
1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61413418
1-[(2-chlorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 61416776
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
(3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120312
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 55472289
(3R)-1-[3-(dimethylamino)propyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120822

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid (CID 81117692) is (3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid is CN(Cc1ccc(F)cc1)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is JKQVPCKHQBTKAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-17(9-11-4-6-13(16)7-5-11)15(21)18-8-2-3-12(10-18)14(19)20/h4-7,12H,2-3,8-10H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81117692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).