methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate

C18H29NO5 — CID 166535506

IUPACmethyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate
SMILESCOC(=O)C(N1C(=O)CC[C@@H]1/C=C/C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H29NO5/c1-17(2,3)15(16(22)23-7)19-12(8-10-13(19)20)9-11-14(21)24-18(4,5)6/h9,11-12,15H,8,10H2,1-7H3/b11-9+/t12-,15?/m1/s1
InChIKeyAMLKYBZFYCSPCJ-HLQWOVKHSA-N
MW339.43 g/mol
LogP2.46
Rot. Bonds4

About methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate

methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate (PubChem CID 166535506) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate
PubChem CID166535506
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Namemethyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate
SMILESCOC(=O)C(N1C(=O)CC[C@@H]1/C=C/C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H29NO5/c1-17(2,3)15(16(22)23-7)19-12(8-10-13(19)20)9-11-14(21)24-18(4,5)6/h9,11-12,15H,8,10H2,1-7H3/b11-9+/t12-,15?/m1/s1
InChIKeyAMLKYBZFYCSPCJ-HLQWOVKHSA-N
XLogP2.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate
CID 122487311
tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate
CID 154704227
tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate
CID 163729180
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate
CID 11722990
tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate
CID 13025450
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 25158165
tert-butyl (Z)-4-cyclopentyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 175389662
tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
CID 58127117

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate (CID 166535506) is methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate is COC(=O)C(N1C(=O)CC[C@@H]1/C=C/C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate?
The InChIKey is AMLKYBZFYCSPCJ-HLQWOVKHSA-N. The full InChI is InChI=1S/C18H29NO5/c1-17(2,3)15(16(22)23-7)19-12(8-10-13(19)20)9-11-14(21)24-18(4,5)6/h9,11-12,15H,8,10H2,1-7H3/b11-9+/t12-,15?/m1/s1.
What are the key properties of methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate?
methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate has a molecular weight of 339.43 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 166535506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).