(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H20N2O4 — CID 9351099

IUPAC(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccccc1N1C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)CC1=O
InChIInChI=1S/C20H20N2O4/c1-13-4-2-3-5-16(13)22-11-15(9-19(22)23)20(24)21-10-14-6-7-17-18(8-14)26-12-25-17/h2-8,15H,9-12H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyOMXZDTMSMBWVIS-HNNXBMFYSA-N
MW352.39 g/mol
LogP2.39
Rot. Bonds4

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9351099) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9351099
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccccc1N1C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)CC1=O
InChIInChI=1S/C20H20N2O4/c1-13-4-2-3-5-16(13)22-11-15(9-19(22)23)20(24)21-10-14-6-7-17-18(8-14)26-12-25-17/h2-8,15H,9-12H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyOMXZDTMSMBWVIS-HNNXBMFYSA-N
XLogP2.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151856
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51147467
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186745
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51146905
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9396752
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 30933533
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2890119
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186675
N-(1,3-benzodioxol-5-ylmethyl)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 75465625
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183908

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 9351099) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccccc1N1C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)CC1=O.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OMXZDTMSMBWVIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-4-2-3-5-16(13)22-11-15(9-19(22)23)20(24)21-10-14-6-7-17-18(8-14)26-12-25-17/h2-8,15H,9-12H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9351099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).