methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate

C17H21NO3 — CID 889257

IUPACmethyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(C)=Cc2ccccc2)CC1
InChIInChI=1S/C17H21NO3/c1-13(12-14-6-4-3-5-7-14)16(19)18-10-8-15(9-11-18)17(20)21-2/h3-7,12,15H,8-11H2,1-2H3
InChIKeyHONFRBJMTDIVIW-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.50
Rot. Bonds3

About methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate

methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate (PubChem CID 889257) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate
PubChem CID889257
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(C)=Cc2ccccc2)CC1
InChIInChI=1S/C17H21NO3/c1-13(12-14-6-4-3-5-7-14)16(19)18-10-8-15(9-11-18)17(20)21-2/h3-7,12,15H,8-11H2,1-2H3
InChIKeyHONFRBJMTDIVIW-UHFFFAOYSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one
CID 667699
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889437
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411
3-methyl-1-[1-[(E)-2-methyl-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 131702762
(E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 110308213
methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate
CID 108754898
(Z)-1-[(2S)-2-ethylpiperidin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 2162217
methyl 1-[2-[(2-phenylacetyl)amino]acetyl]piperidine-4-carboxylate
CID 51166527
(Z)-1-[(2R)-2-ethylpiperidin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 2162218
(Z)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 7429607
methyl 1-[(2R)-2-amino-2-phenylacetyl]piperidine-4-carboxylate
CID 61147926
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889083

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate (CID 889257) is methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C(C)=Cc2ccccc2)CC1.
What is the InChIKey of methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate?
The InChIKey is HONFRBJMTDIVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13(12-14-6-4-3-5-7-14)16(19)18-10-8-15(9-11-18)17(20)21-2/h3-7,12,15H,8-11H2,1-2H3.
What are the key properties of methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate?
methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate is sourced from PubChem (CID 889257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).