(2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide

C16H20N2O4S — CID 124514016

IUPAC(2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide
SMILESC=CCS(=O)(=O)NC(=O)[C@H]1CCC(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C16H20N2O4S/c1-3-10-23(21,22)17-16(20)14-8-9-15(19)18(14)11-13-6-4-12(2)5-7-13/h3-7,14H,1,8-11H2,2H3,(H,17,20)/t14-/m1/s1
InChIKeyMWTXDTPQDIESIN-CQSZACIVSA-N
MW336.41 g/mol
LogP1.12
Rot. Bonds6

About (2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide

(2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide (PubChem CID 124514016) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide
PubChem CID124514016
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide
SMILESC=CCS(=O)(=O)NC(=O)[C@H]1CCC(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C16H20N2O4S/c1-3-10-23(21,22)17-16(20)14-8-9-15(19)18(14)11-13-6-4-12(2)5-7-13/h3-7,14H,1,8-11H2,2H3,(H,17,20)/t14-/m1/s1
InChIKeyMWTXDTPQDIESIN-CQSZACIVSA-N
XLogP1.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 119238214
4-[2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 119168765
N-[2-(ethylamino)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119507676
2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 125154053
2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylsulfonylacetamide
CID 166541670
cis-(1S,3R)-3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676508
N-(2-amino-2-phenylethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 119528811
N-(2,3-dimethylcyclohexyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 5092740
N-(5-chloro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 71995121
[4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 146496858
2-methyl-3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-2-phenylpropanoic acid
CID 120701154
2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698405

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide (CID 124514016) is (2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide is C=CCS(=O)(=O)NC(=O)[C@H]1CCC(=O)N1Cc1ccc(C)cc1.
What is the InChIKey of (2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is MWTXDTPQDIESIN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-3-10-23(21,22)17-16(20)14-8-9-15(19)18(14)11-13-6-4-12(2)5-7-13/h3-7,14H,1,8-11H2,2H3,(H,17,20)/t14-/m1/s1.
What are the key properties of (2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide?
(2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 124514016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).