1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane

C18H34N2O2 — CID 144605941

IUPAC1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane
SMILESC/C=C(\C)CNC(=O)C1CCCN1C(=O)CC(C)(C)C.CC
InChIInChI=1S/C16H28N2O2.C2H6/c1-6-12(2)11-17-15(20)13-8-7-9-18(13)14(19)10-16(3,4)5;1-2/h6,13H,7-11H2,1-5H3,(H,17,20);1-2H3/b12-6+;
InChIKeyFOAZHHNWKPBDMJ-WXIWBVQFSA-N
MW310.48 g/mol
LogP3.52
Rot. Bonds4

About 1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane

1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane (PubChem CID 144605941) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane
PubChem CID144605941
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Name1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane
SMILESC/C=C(\C)CNC(=O)C1CCCN1C(=O)CC(C)(C)C.CC
InChIInChI=1S/C16H28N2O2.C2H6/c1-6-12(2)11-17-15(20)13-8-7-9-18(13)14(19)10-16(3,4)5;1-2/h6,13H,7-11H2,1-5H3,(H,17,20);1-2H3/b12-6+;
InChIKeyFOAZHHNWKPBDMJ-WXIWBVQFSA-N
XLogP3.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 174317879
(2S,4R)-4-Amino-N-isopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
CID 56702803
(2S)-1-methyl-N-prop-2-enylpyrrolidine-2-carboxamide
CID 54539887
1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58263321
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
1-(2-amino-3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
CID 68234096
1-(2-amino-3,3-dimethylbutanoyl)-N-(2-ethenylcyclopropyl)pyrrolidine-2-carboxamide
CID 68249391
1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 68763177
1-(2-acetamido-3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
CID 69628950
3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide
CID 69717311
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 70316651
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
CID 70319230

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane?
The IUPAC name of 1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane (CID 144605941) is 1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane is C/C=C(\C)CNC(=O)C1CCCN1C(=O)CC(C)(C)C.CC.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane?
The InChIKey is FOAZHHNWKPBDMJ-WXIWBVQFSA-N. The full InChI is InChI=1S/C16H28N2O2.C2H6/c1-6-12(2)11-17-15(20)13-8-7-9-18(13)14(19)10-16(3,4)5;1-2/h6,13H,7-11H2,1-5H3,(H,17,20);1-2H3/b12-6+;.
What are the key properties of 1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane?
1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 310.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)-N-[(E)-2-methylbut-2-enyl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 144605941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).