methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate

C16H23NO4 — CID 15429945

IUPACmethyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
SMILESCOC(=O)C(C)(C)[C@H]1C=C[C@@H]([C@@H]2CC(=O)N(C)C2=O)CC1
InChIInChI=1S/C16H23NO4/c1-16(2,15(20)21-4)11-7-5-10(6-8-11)12-9-13(18)17(3)14(12)19/h5,7,10-12H,6,8-9H2,1-4H3/t10-,11+,12+/m1/s1
InChIKeyFRYITIWALNCBLB-WOPDTQHZSA-N
MW293.36 g/mol
LogP1.77
Rot. Bonds3

About methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate

methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate (PubChem CID 15429945) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
PubChem CID15429945
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
SMILESCOC(=O)C(C)(C)[C@H]1C=C[C@@H]([C@@H]2CC(=O)N(C)C2=O)CC1
InChIInChI=1S/C16H23NO4/c1-16(2,15(20)21-4)11-7-5-10(6-8-11)12-9-13(18)17(3)14(12)19/h5,7,10-12H,6,8-9H2,1-4H3/t10-,11+,12+/m1/s1
InChIKeyFRYITIWALNCBLB-WOPDTQHZSA-N
XLogP1.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate
CID 135013714
(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10686033
(1,3-Dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 13135107
2-Ethylhexyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 21692049
Butyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 21692052
(1,3-Dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70180389
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate
CID 70263763
Undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 70372324
Hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate
CID 123777186
dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate
CID 139494257
(1,3-Dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 154188425
2,4-Bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 164800119

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate?
The IUPAC name of methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate (CID 15429945) is methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate is COC(=O)C(C)(C)[C@H]1C=C[C@@H]([C@@H]2CC(=O)N(C)C2=O)CC1.
What is the InChIKey of methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate?
The InChIKey is FRYITIWALNCBLB-WOPDTQHZSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,15(20)21-4)11-7-5-10(6-8-11)12-9-13(18)17(3)14(12)19/h5,7,10-12H,6,8-9H2,1-4H3/t10-,11+,12+/m1/s1.
What are the key properties of methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate?
methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate has a molecular weight of 293.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate is sourced from PubChem (CID 15429945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).