methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate

C17H21NO3 — CID 74873411

IUPACmethyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C=Cc2cccc(C)c2)CC1
InChIInChI=1S/C17H21NO3/c1-13-4-3-5-14(12-13)6-7-16(19)18-10-8-15(9-11-18)17(20)21-2/h3-7,12,15H,8-11H2,1-2H3
InChIKeyHYPSMEQBJWHAER-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.42
Rot. Bonds3

About methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate

methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 74873411) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID74873411
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C=Cc2cccc(C)c2)CC1
InChIInChI=1S/C17H21NO3/c1-13-4-3-5-14(12-13)6-7-16(19)18-10-8-15(9-11-18)17(20)21-2/h3-7,12,15H,8-11H2,1-2H3
InChIKeyHYPSMEQBJWHAER-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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

methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919453
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
methyl 1-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754986
2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932905
methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919406
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 76854512
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
methyl 1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 78779940
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate (CID 74873411) is methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C=Cc2cccc(C)c2)CC1.
What is the InChIKey of methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is HYPSMEQBJWHAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-4-3-5-14(12-13)6-7-16(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-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate?
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 74873411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).