(E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide

C18H22N2O2 — CID 163029779

IUPAC(E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide
SMILESC/C=C(\C)C(=O)N[C@@H]1CCCN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H22N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h3-6,8-9,11-12,16H,7,10,13H2,1-2H3,(H,19,22)/b12-11+,14-3+/t16-/m0/s1
InChIKeyJESGIROWPOPQQV-MFHXFDOCSA-N
MW298.39 g/mol
LogP2.73
Rot. Bonds4

About (E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide

(E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide (PubChem CID 163029779) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide
PubChem CID163029779
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide
SMILESC/C=C(\C)C(=O)N[C@@H]1CCCN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H22N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h3-6,8-9,11-12,16H,7,10,13H2,1-2H3,(H,19,22)/b12-11+,14-3+/t16-/m0/s1
InChIKeyJESGIROWPOPQQV-MFHXFDOCSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide
CID 162941607
(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 13430534
(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 110184789
ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
(6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 171152086
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 95270198
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252
(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110104334
methyl 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410247
3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide
CID 163009596

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide?
The IUPAC name of (E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide (CID 163029779) is (E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide.
What is the SMILES notation for (E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide?
The canonical SMILES for (E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide is C/C=C(\C)C(=O)N[C@@H]1CCCN1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide?
The InChIKey is JESGIROWPOPQQV-MFHXFDOCSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h3-6,8-9,11-12,16H,7,10,13H2,1-2H3,(H,19,22)/b12-11+,14-3+/t16-/m0/s1.
What are the key properties of (E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide?
(E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide has a molecular weight of 298.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide is sourced from PubChem (CID 163029779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).