2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane

C21H33FN2O3 — CID 163222634

IUPAC2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane
SMILESC/C=C(\C=C1\C(=O)N(C(CCC=O)C(=O)NC)C(C)\C1=C\C)C(C)C.CF
InChIInChI=1S/C20H30N2O3.CH3F/c1-7-15(13(3)4)12-17-16(8-2)14(5)22(20(17)25)18(10-9-11-23)19(24)21-6;1-2/h7-8,11-14,18H,9-10H2,1-6H3,(H,21,24);1H3/b15-7+,16-8-,17-12+;
InChIKeyDROSZARMALRNFN-MAQIOTPYSA-N
MW380.50 g/mol
LogP3.37
Rot. Bonds7

About 2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane

2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane (PubChem CID 163222634) has the molecular formula C21H33FN2O3 and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane.

Molecular Properties

Compound Name2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane
PubChem CID163222634
Molecular FormulaC21H33FN2O3
Molecular Weight380.50 g/mol
Exact Mass380.25
IUPAC Name2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane
SMILESC/C=C(\C=C1\C(=O)N(C(CCC=O)C(=O)NC)C(C)\C1=C\C)C(C)C.CF
InChIInChI=1S/C20H30N2O3.CH3F/c1-7-15(13(3)4)12-17-16(8-2)14(5)22(20(17)25)18(10-9-11-23)19(24)21-6;1-2/h7-8,11-14,18H,9-10H2,1-6H3,(H,21,24);1H3/b15-7+,16-8-,17-12+;
InChIKeyDROSZARMALRNFN-MAQIOTPYSA-N
XLogP3.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88274952
N-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 89273402
N-(2-fluoroethyl)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 123273850
(2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide
CID 142368191
4-[(3Z,4E)-3-(1-fluoroethylidene)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 142615726
(Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide
CID 154932378
(2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide
CID 155357881
2-(5-Fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide
CID 166993665
4-[(3Z)-3-(1-fluoroprop-2-enylidene)-4-methylidene-2,5-dioxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 168902756
3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide
CID 170631860
3,3-Dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide
CID 170632077
2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 176717949

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane?
The IUPAC name of 2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane (CID 163222634) is 2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane.
What is the SMILES notation for 2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane?
The canonical SMILES for 2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane is C/C=C(\C=C1\C(=O)N(C(CCC=O)C(=O)NC)C(C)\C1=C\C)C(C)C.CF.
What is the InChIKey of 2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane?
The InChIKey is DROSZARMALRNFN-MAQIOTPYSA-N. The full InChI is InChI=1S/C20H30N2O3.CH3F/c1-7-15(13(3)4)12-17-16(8-2)14(5)22(20(17)25)18(10-9-11-23)19(24)21-6;1-2/h7-8,11-14,18H,9-10H2,1-6H3,(H,21,24);1H3/b15-7+,16-8-,17-12+;.
What are the key properties of 2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane?
2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane has a molecular weight of 380.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane is sourced from PubChem (CID 163222634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).