methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate

C16H18N2O4 — CID 56826287

IUPACmethyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCCC2C(N)=O)cc1
InChIInChI=1S/C16H18N2O4/c1-22-16(21)12-7-4-11(5-8-12)6-9-14(19)18-10-2-3-13(18)15(17)20/h4-9,13H,2-3,10H2,1H3,(H2,17,20)/b9-6+
InChIKeyYMTGKXFVHVZFLW-RMKNXTFCSA-N
MW302.33 g/mol
LogP0.96
Rot. Bonds4

About methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 56826287) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID56826287
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCCC2C(N)=O)cc1
InChIInChI=1S/C16H18N2O4/c1-22-16(21)12-7-4-11(5-8-12)6-9-14(19)18-10-2-3-13(18)15(17)20/h4-9,13H,2-3,10H2,1H3,(H2,17,20)/b9-6+
InChIKeyYMTGKXFVHVZFLW-RMKNXTFCSA-N
XLogP0.96
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 51885587
methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 115343233
methyl 4-[(E)-3-(4-aminopiperidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 92922385
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-N-methylpyrrolidine-2-carboxamide
CID 115343409
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
(2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide
CID 70321115
methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate
CID 95341212
ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate
CID 12050601
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
N-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxamide
CID 71716967
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate (CID 56826287) is methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N2CCCC2C(N)=O)cc1.
What is the InChIKey of methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is YMTGKXFVHVZFLW-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-22-16(21)12-7-4-11(5-8-12)6-9-14(19)18-10-2-3-13(18)15(17)20/h4-9,13H,2-3,10H2,1H3,(H2,17,20)/b9-6+.
What are the key properties of methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 302.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 56826287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).