methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate

C17H21NO5S — CID 162418012

IUPACmethyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
SMILESC/C=C1\C(=O)N(S(=O)(=O)c2ccc(C)cc2)CC1(C)CC(=O)OC
InChIInChI=1S/C17H21NO5S/c1-5-14-16(20)18(11-17(14,3)10-15(19)23-4)24(21,22)13-8-6-12(2)7-9-13/h5-9H,10-11H2,1-4H3/b14-5+
InChIKeyIMBCMISRRFVRGS-LHHJGKSTSA-N
MW351.42 g/mol
LogP2.04
Rot. Bonds4

About methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate

methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate (PubChem CID 162418012) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
PubChem CID162418012
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Namemethyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
SMILESC/C=C1\C(=O)N(S(=O)(=O)c2ccc(C)cc2)CC1(C)CC(=O)OC
InChIInChI=1S/C17H21NO5S/c1-5-14-16(20)18(11-17(14,3)10-15(19)23-4)24(21,22)13-8-6-12(2)7-9-13/h5-9H,10-11H2,1-4H3/b14-5+
InChIKeyIMBCMISRRFVRGS-LHHJGKSTSA-N
XLogP2.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(4,4-dimethyl-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217636
Methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate
CID 14754574
Methyl 6-methylidene-1-(4-methylphenyl)sulfonyl-2-oxoazepane-4-carboxylate
CID 44195337
[1-(4-Methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate
CID 86056376
(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one
CID 101219742
methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate
CID 135070058
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one
CID 162400131
methyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
CID 162418011
methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
CID 162418013
methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
CID 162418014
methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
CID 162418015
methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate
CID 166439655

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate (CID 162418012) is methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate is C/C=C1\C(=O)N(S(=O)(=O)c2ccc(C)cc2)CC1(C)CC(=O)OC.
What is the InChIKey of methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The InChIKey is IMBCMISRRFVRGS-LHHJGKSTSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-5-14-16(20)18(11-17(14,3)10-15(19)23-4)24(21,22)13-8-6-12(2)7-9-13/h5-9H,10-11H2,1-4H3/b14-5+.
What are the key properties of methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate has a molecular weight of 351.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 162418012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).