(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide

C20H17ClN2O4 — CID 7255555

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H17ClN2O4/c21-14-3-5-16(6-4-14)23-11-15(10-20(23)25)22-19(24)8-2-13-1-7-17-18(9-13)27-12-26-17/h1-9,15H,10-12H2,(H,22,24)/b8-2-/t15-/m0/s1
InChIKeyVHKSJJAPSSKAKS-HTUWBFOXSA-N
MW384.82 g/mol
LogP3.00
Rot. Bonds4

About (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide (PubChem CID 7255555) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
PubChem CID7255555
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H17ClN2O4/c21-14-3-5-16(6-4-14)23-11-15(10-20(23)25)22-19(24)8-2-13-1-7-17-18(9-13)27-12-26-17/h1-9,15H,10-12H2,(H,22,24)/b8-2-/t15-/m0/s1
InChIKeyVHKSJJAPSSKAKS-HTUWBFOXSA-N
XLogP3.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.00
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

(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255637
(Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7563894
(E)-N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 178187837
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide
CID 16918417
(Z)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255249
(E)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 178187305
1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7209067
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260
1-[(4-chlorophenyl)methyl]-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7216038
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide
CID 75480220

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide (CID 7255555) is (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide is O=C(/C=C\c1ccc2c(c1)OCO2)N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide?
The InChIKey is VHKSJJAPSSKAKS-HTUWBFOXSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c21-14-3-5-16(6-4-14)23-11-15(10-20(23)25)22-19(24)8-2-13-1-7-17-18(9-13)27-12-26-17/h1-9,15H,10-12H2,(H,22,24)/b8-2-/t15-/m0/s1.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide has a molecular weight of 384.82 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 7255555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).