methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate

C20H26N2O3 — CID 95341212

IUPACmethyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H](N3CCCC3)C2)cc1
InChIInChI=1S/C20H26N2O3/c1-25-20(24)17-9-6-16(7-10-17)8-11-19(23)22-14-4-5-18(15-22)21-12-2-3-13-21/h6-11,18H,2-5,12-15H2,1H3/b11-8+/t18-/m0/s1
InChIKeyQLNNQPBAJVUCCF-MZEUMTGBSA-N
MW342.44 g/mol
LogP2.57
Rot. Bonds4

About methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate (PubChem CID 95341212) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate
PubChem CID95341212
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namemethyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H](N3CCCC3)C2)cc1
InChIInChI=1S/C20H26N2O3/c1-25-20(24)17-9-6-16(7-10-17)8-11-19(23)22-14-4-5-18(15-22)21-12-2-3-13-21/h6-11,18H,2-5,12-15H2,1H3/b11-8+/t18-/m0/s1
InChIKeyQLNNQPBAJVUCCF-MZEUMTGBSA-N
XLogP2.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate with MolForge

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Related Compounds

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methyl 4-[(E)-3-(4-aminopiperidin-1-yl)-3-oxoprop-1-enyl]benzoate
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methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
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methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate
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methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
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(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 102603155
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 98513021
4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate (CID 95341212) is methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H](N3CCCC3)C2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate?
The InChIKey is QLNNQPBAJVUCCF-MZEUMTGBSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-25-20(24)17-9-6-16(7-10-17)8-11-19(23)22-14-4-5-18(15-22)21-12-2-3-13-21/h6-11,18H,2-5,12-15H2,1H3/b11-8+/t18-/m0/s1.
What are the key properties of methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate has a molecular weight of 342.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate is sourced from PubChem (CID 95341212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).