(2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid

C15H20FN3O3 — CID 68878667

IUPAC(2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N(C)C(N)=O)CCN1C(=O)O
InChIInChI=1S/C15H20FN3O3/c1-9-7-10(16)3-4-12(9)13-8-11(18(2)14(17)20)5-6-19(13)15(21)22/h3-4,7,11,13H,5-6,8H2,1-2H3,(H2,17,20)(H,21,22)/t11-,13+/m0/s1
InChIKeyUTNAJFPIJQZBED-WCQYABFASA-N
MW309.34 g/mol
LogP2.33
Rot. Bonds2

About (2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid

(2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid (PubChem CID 68878667) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is (2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
PubChem CID68878667
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name(2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N(C)C(N)=O)CCN1C(=O)O
InChIInChI=1S/C15H20FN3O3/c1-9-7-10(16)3-4-12(9)13-8-11(18(2)14(17)20)5-6-19(13)15(21)22/h3-4,7,11,13H,5-6,8H2,1-2H3,(H2,17,20)(H,21,22)/t11-,13+/m0/s1
InChIKeyUTNAJFPIJQZBED-WCQYABFASA-N
XLogP2.33
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid (CID 68878667) is (2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid is Cc1cc(F)ccc1[C@H]1C[C@@H](N(C)C(N)=O)CCN1C(=O)O.
What is the InChIKey of (2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The InChIKey is UTNAJFPIJQZBED-WCQYABFASA-N. The full InChI is InChI=1S/C15H20FN3O3/c1-9-7-10(16)3-4-12(9)13-8-11(18(2)14(17)20)5-6-19(13)15(21)22/h3-4,7,11,13H,5-6,8H2,1-2H3,(H2,17,20)(H,21,22)/t11-,13+/m0/s1.
What are the key properties of (2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
(2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68878667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).