N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide

C8H13NO2 — CID 91351268

IUPACN-(3-methyl-1-oxobutan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C=O)C(C)C
InChIInChI=1S/C8H13NO2/c1-4-8(11)9-7(5-10)6(2)3/h4-7H,1H2,2-3H3,(H,9,11)
InChIKeyRUFYJQYZLNRNBJ-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.51
Rot. Bonds4

About N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide

N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide (PubChem CID 91351268) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-methyl-1-oxobutan-2-yl)prop-2-enamide
PubChem CID91351268
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC NameN-(3-methyl-1-oxobutan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C=O)C(C)C
InChIInChI=1S/C8H13NO2/c1-4-8(11)9-7(5-10)6(2)3/h4-7H,1H2,2-3H3,(H,9,11)
InChIKeyRUFYJQYZLNRNBJ-UHFFFAOYSA-N
XLogP0.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide
CID 90734779
(2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide
CID 21308394
2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide
CID 22719332
N-[(2S)-3-methyl-1-oxobutan-2-yl]propanamide
CID 22819061
3-Methyl-2-(prop-2-enoylamino)butanamide
CID 53765972
(S)-2-Acrylamido-3-methylbutanamide
CID 53765973
N-(1-oxobutan-2-yl)prop-2-enamide
CID 53920182
(2S)-3-methyl-2-(prop-2-enylamino)butanal
CID 55299661
N-(1-oxopentan-2-yl)prop-2-enamide
CID 56621460
3-Methyl-2-(prop-2-enylamino)butanal
CID 76225376
N,3-dimethyl-2-(prop-2-enoylamino)butanamide
CID 85778374
N-(1-oxopropan-2-yl)prop-2-enamide
CID 91804810

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide?
The IUPAC name of N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide (CID 91351268) is N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide?
The canonical SMILES for N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide is C=CC(=O)NC(C=O)C(C)C.
What is the InChIKey of N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide?
The InChIKey is RUFYJQYZLNRNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-8(11)9-7(5-10)6(2)3/h4-7H,1H2,2-3H3,(H,9,11).
What are the key properties of N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide?
N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide has a molecular weight of 155.20 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide is sourced from PubChem (CID 91351268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).