(3-methyl-1-oxopentan-2-yl)carbamic acid

C7H13NO3 — CID 22368838

IUPAC(3-methyl-1-oxopentan-2-yl)carbamic acid
SMILESCCC(C)C(C=O)NC(=O)O
InChIInChI=1S/C7H13NO3/c1-3-5(2)6(4-9)8-7(10)11/h4-6,8H,3H2,1-2H3,(H,10,11)
InChIKeyHESJCIKNILVCIF-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.87
Rot. Bonds4

About (3-methyl-1-oxopentan-2-yl)carbamic acid

(3-methyl-1-oxopentan-2-yl)carbamic acid (PubChem CID 22368838) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (3-methyl-1-oxopentan-2-yl)carbamic acid.

Molecular Properties

Compound Name(3-methyl-1-oxopentan-2-yl)carbamic acid
PubChem CID22368838
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(3-methyl-1-oxopentan-2-yl)carbamic acid
SMILESCCC(C)C(C=O)NC(=O)O
InChIInChI=1S/C7H13NO3/c1-3-5(2)6(4-9)8-7(10)11/h4-6,8H,3H2,1-2H3,(H,10,11)
InChIKeyHESJCIKNILVCIF-UHFFFAOYSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-methyl-1-oxopentan-2-yl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methyl-1-oxopentan-2-yl)propanamide
CID 19592258
(3R)-2,3-dimethyl-N-[(3S)-3-methyl-1-oxopentan-2-yl]pentanamide
CID 172568170
(2S)-2-amino-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide
CID 22819051
3-methyl-N-(3-methyl-1-oxopentan-2-yl)butanamide
CID 123144542
[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 87504341
N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]benzamide
CID 173402409
(2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide
CID 52914805
(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 102069271
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(1-hydroxy-3-methylpentan-2-yl)carbamic acid
CID 22242867
2-methoxy-N-[(2S)-3-methyl-1-oxopentan-2-yl]benzamide
CID 173108274
(3S)-3-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]-4-oxobutanamide
CID 130265205

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-oxopentan-2-yl)carbamic acid?
The IUPAC name of (3-methyl-1-oxopentan-2-yl)carbamic acid (CID 22368838) is (3-methyl-1-oxopentan-2-yl)carbamic acid.
What is the SMILES notation for (3-methyl-1-oxopentan-2-yl)carbamic acid?
The canonical SMILES for (3-methyl-1-oxopentan-2-yl)carbamic acid is CCC(C)C(C=O)NC(=O)O.
What is the InChIKey of (3-methyl-1-oxopentan-2-yl)carbamic acid?
The InChIKey is HESJCIKNILVCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-5(2)6(4-9)8-7(10)11/h4-6,8H,3H2,1-2H3,(H,10,11).
What are the key properties of (3-methyl-1-oxopentan-2-yl)carbamic acid?
(3-methyl-1-oxopentan-2-yl)carbamic acid has a molecular weight of 159.18 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-oxopentan-2-yl)carbamic acid is sourced from PubChem (CID 22368838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).