(Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid

C20H34N2O4 — CID 168941862

IUPAC(Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid
SMILESC/C=C\CCC(=O)NC(C(=O)N1CC2C(C1)C2(C)C)C(C)(C)C.O=CO
InChIInChI=1S/C19H32N2O2.CH2O2/c1-7-8-9-10-15(22)20-16(18(2,3)4)17(23)21-11-13-14(12-21)19(13,5)6;2-1-3/h7-8,13-14,16H,9-12H2,1-6H3,(H,20,22);1H,(H,2,3)/b8-7-;
InChIKeyYDJNZIIJCSDOIB-CFYXSCKTSA-N
MW366.50 g/mol
LogP2.69
Rot. Bonds5

About (Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid

(Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid (PubChem CID 168941862) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is (Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid.

Molecular Properties

Compound Name(Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid
PubChem CID168941862
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name(Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid
SMILESC/C=C\CCC(=O)NC(C(=O)N1CC2C(C1)C2(C)C)C(C)(C)C.O=CO
InChIInChI=1S/C19H32N2O2.CH2O2/c1-7-8-9-10-15(22)20-16(18(2,3)4)17(23)21-11-13-14(12-21)19(13,5)6;2-1-3/h7-8,13-14,16H,9-12H2,1-6H3,(H,20,22);1H,(H,2,3)/b8-7-;
InChIKeyYDJNZIIJCSDOIB-CFYXSCKTSA-N
XLogP2.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid with MolForge

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Related Compounds

4,5-dichloro-2-[[2-[[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoic acid
CID 146209785
N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 170036707
(1R,2S,5S)-3-[(2S)-2-(3-hydroxypropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169193738
N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 167094324
N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2-dimethylpropanamide;3-formamido-2-hydroxy-4-(2-oxopyrrolidin-3-yl)butanamide
CID 168941842
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271
N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 170036810
3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid
CID 130964309
(2R)-3,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 103926333
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone
CID 167481022
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 176699952
(1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170037397

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid?
The IUPAC name of (Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid (CID 168941862) is (Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid.
What is the SMILES notation for (Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid?
The canonical SMILES for (Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid is C/C=C\CCC(=O)NC(C(=O)N1CC2C(C1)C2(C)C)C(C)(C)C.O=CO.
What is the InChIKey of (Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid?
The InChIKey is YDJNZIIJCSDOIB-CFYXSCKTSA-N. The full InChI is InChI=1S/C19H32N2O2.CH2O2/c1-7-8-9-10-15(22)20-16(18(2,3)4)17(23)21-11-13-14(12-21)19(13,5)6;2-1-3/h7-8,13-14,16H,9-12H2,1-6H3,(H,20,22);1H,(H,2,3)/b8-7-;.
What are the key properties of (Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid?
(Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid has a molecular weight of 366.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]hex-4-enamide;formic acid is sourced from PubChem (CID 168941862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).