ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate

C15H18FNO3 — CID 11312002

IUPACethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(C)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H18FNO3/c1-3-20-15(19)13-12(8-9-17(2)14(13)18)10-4-6-11(16)7-5-10/h4-7,12-13H,3,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyLYCKUVQSXKGPSI-STQMWFEESA-N
MW279.31 g/mol
LogP1.95
Rot. Bonds3

About ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate

ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate (PubChem CID 11312002) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate
PubChem CID11312002
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Nameethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(C)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H18FNO3/c1-3-20-15(19)13-12(8-9-17(2)14(13)18)10-4-6-11(16)7-5-10/h4-7,12-13H,3,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyLYCKUVQSXKGPSI-STQMWFEESA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate
CID 10377864
methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate
CID 10802241
(3S,4S)-methyl 4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate
CID 10666153
Ethyl 2-oxo-3-phenylpiperidine-3-carboxylate
CID 305256
methyl 3,4-cis-N-methyl-4-phenylpiperidine-3-carboxylate
CID 42145
Ethyl 1-(3-phenylbutyl)-3-piperidinecarboxylate
CID 2845640
Ethyl 1-(3-phenylpropanoyl)piperidine-3-carboxylate
CID 2905874
Ethyl 1-(3-phenylbutanoyl)-3-piperidinecarboxylate
CID 2914344
Ethyl 1-[(4-methylphenyl)acetyl]-3-piperidinecarboxylate
CID 2940373
Ethyl 1-(3-methoxypropanoyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16190376
4-(4-Ethyl-phenyl)-1-methyl-piperidine-3-carboxylic acid methyl ester
CID 44273284
(S)-1-Methyl-4-phenyl-piperidine-3-carboxylic acid methyl ester
CID 44301889

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate (CID 11312002) is ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(C)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate?
The InChIKey is LYCKUVQSXKGPSI-STQMWFEESA-N. The full InChI is InChI=1S/C15H18FNO3/c1-3-20-15(19)13-12(8-9-17(2)14(13)18)10-4-6-11(16)7-5-10/h4-7,12-13H,3,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate?
ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate has a molecular weight of 279.31 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 11312002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).