(2S)-N-tert-butyl-2-methyl-4-oxobutanamide

C9H17NO2 — CID 143588582

IUPAC(2S)-N-tert-butyl-2-methyl-4-oxobutanamide
SMILESC[C@@H](CC=O)C(=O)NC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-7(5-6-11)8(12)10-9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m0/s1
InChIKeyQNHBOJRWXAAMNA-ZETCQYMHSA-N
MW171.24 g/mol
LogP1.13
Rot. Bonds3

About (2S)-N-tert-butyl-2-methyl-4-oxobutanamide

(2S)-N-tert-butyl-2-methyl-4-oxobutanamide (PubChem CID 143588582) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-methyl-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-methyl-4-oxobutanamide
PubChem CID143588582
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(2S)-N-tert-butyl-2-methyl-4-oxobutanamide
SMILESC[C@@H](CC=O)C(=O)NC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-7(5-6-11)8(12)10-9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m0/s1
InChIKeyQNHBOJRWXAAMNA-ZETCQYMHSA-N
XLogP1.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-methyl-4-oxobutanamide?
The IUPAC name of (2S)-N-tert-butyl-2-methyl-4-oxobutanamide (CID 143588582) is (2S)-N-tert-butyl-2-methyl-4-oxobutanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-methyl-4-oxobutanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-methyl-4-oxobutanamide is C[C@@H](CC=O)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-methyl-4-oxobutanamide?
The InChIKey is QNHBOJRWXAAMNA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(5-6-11)8(12)10-9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-methyl-4-oxobutanamide?
(2S)-N-tert-butyl-2-methyl-4-oxobutanamide has a molecular weight of 171.24 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-methyl-4-oxobutanamide is sourced from PubChem (CID 143588582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).