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

C17H21NO3 — CID 78919453

IUPACmethyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2cccc(C)c2)C1
InChIInChI=1S/C17H21NO3/c1-13-5-3-6-14(11-13)8-9-16(19)18-10-4-7-15(12-18)17(20)21-2/h3,5-6,8-9,11,15H,4,7,10,12H2,1-2H3/b9-8+/t15-/m0/s1
InChIKeyZQXUIZHCOPLINH-HVHJFMEUSA-N
MW287.36 g/mol
LogP2.42
Rot. Bonds3

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

methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate (PubChem CID 78919453) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
PubChem CID78919453
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2cccc(C)c2)C1
InChIInChI=1S/C17H21NO3/c1-13-5-3-6-14(11-13)8-9-16(19)18-10-4-7-15(12-18)17(20)21-2/h3,5-6,8-9,11,15H,4,7,10,12H2,1-2H3/b9-8+/t15-/m0/s1
InChIKeyZQXUIZHCOPLINH-HVHJFMEUSA-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-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919406
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919115
(E)-3-(3-aminophenyl)-1-(3-methoxypiperidin-1-yl)prop-2-en-1-one
CID 102957650
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919538
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144
methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 108731401

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate (CID 78919453) is methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)/C=C/c2cccc(C)c2)C1.
What is the InChIKey of methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate?
The InChIKey is ZQXUIZHCOPLINH-HVHJFMEUSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-5-3-6-14(11-13)8-9-16(19)18-10-4-7-15(12-18)17(20)21-2/h3,5-6,8-9,11,15H,4,7,10,12H2,1-2H3/b9-8+/t15-/m0/s1.
What are the key properties of methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate?
methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-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 (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 78919453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).