[(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate

C17H20FNO3 — CID 70812013

IUPAC[(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate
SMILESC/C=C(\C)OC(=O)N1CCC(=O)C[C@@H]1c1ccc(F)cc1C
InChIInChI=1S/C17H20FNO3/c1-4-12(3)22-17(21)19-8-7-14(20)10-16(19)15-6-5-13(18)9-11(15)2/h4-6,9,16H,7-8,10H2,1-3H3/b12-4+/t16-/m1/s1
InChIKeyQECMIHQAOGFNHV-OOQVMBGTSA-N
MW305.35 g/mol
LogP3.90
Rot. Bonds2

About [(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate

[(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate (PubChem CID 70812013) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is [(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate
PubChem CID70812013
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name[(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate
SMILESC/C=C(\C)OC(=O)N1CCC(=O)C[C@@H]1c1ccc(F)cc1C
InChIInChI=1S/C17H20FNO3/c1-4-12(3)22-17(21)19-8-7-14(20)10-16(19)15-6-5-13(18)9-11(15)2/h4-6,9,16H,7-8,10H2,1-3H3/b12-4+/t16-/m1/s1
InChIKeyQECMIHQAOGFNHV-OOQVMBGTSA-N
XLogP3.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-oxopiperidine-1-carboxamide
CID 150459355
[(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate
CID 88991814
tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211946
2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 22037098
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
1-[2-(4-fluoro-2-methylphenyl)piperidin-1-yl]-4-hydroxy-4-methylpentan-1-one
CID 143163536
3-(4-fluoro-2-methylphenyl)cycloheptan-1-one
CID 64504558
2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid
CID 87973795
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 154454349
(2R,4S)-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68878588

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of [(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate (CID 70812013) is [(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for [(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for [(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate is C/C=C(\C)OC(=O)N1CCC(=O)C[C@@H]1c1ccc(F)cc1C.
What is the InChIKey of [(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate?
The InChIKey is QECMIHQAOGFNHV-OOQVMBGTSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-4-12(3)22-17(21)19-8-7-14(20)10-16(19)15-6-5-13(18)9-11(15)2/h4-6,9,16H,7-8,10H2,1-3H3/b12-4+/t16-/m1/s1.
What are the key properties of [(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate?
[(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 70812013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).