2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid

C14H16FNO3 — CID 164752458

IUPAC2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
SMILESC[C@@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)C(=O)O)C1
InChIInChI=1S/C14H16FNO3/c1-9-2-7-12(10-3-5-11(15)6-4-10)16(8-9)13(17)14(18)19/h3-6,9,12H,2,7-8H2,1H3,(H,18,19)/t9-,12+/m1/s1
InChIKeyCUYKKMORUYCBON-SKDRFNHKSA-N
MW265.28 g/mol
LogP2.21
Rot. Bonds1

About 2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid

2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid (PubChem CID 164752458) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
PubChem CID164752458
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
SMILESC[C@@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)C(=O)O)C1
InChIInChI=1S/C14H16FNO3/c1-9-2-7-12(10-3-5-11(15)6-4-10)16(8-9)13(17)14(18)19/h3-6,9,12H,2,7-8H2,1H3,(H,18,19)/t9-,12+/m1/s1
InChIKeyCUYKKMORUYCBON-SKDRFNHKSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate
CID 164751848
2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
CID 171618610
ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
CID 164994233
N-(6-amino-5-propan-2-yl-3-pyridinyl)-2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 164751296
ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate
CID 169115038
2-[(2R,5S)-2-[4-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 169115043
tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164753133
2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2R,5S)-5-(4-fluorophenyl)-2-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 165015573
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
2-[5-methyl-2-(4-phenylmethoxyphenyl)piperidin-1-yl]-2-oxoacetamide
CID 169115093
2-[2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetaldehyde
CID 164751514
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747022

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid (CID 164752458) is 2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid is C[C@@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)C(=O)O)C1.
What is the InChIKey of 2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid?
The InChIKey is CUYKKMORUYCBON-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-9-2-7-12(10-3-5-11(15)6-4-10)16(8-9)13(17)14(18)19/h3-6,9,12H,2,7-8H2,1H3,(H,18,19)/t9-,12+/m1/s1.
What are the key properties of 2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid?
2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid has a molecular weight of 265.28 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 164752458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).