4-amino-5-cyclobutylpentane-2,3-dione

C9H15NO2 — CID 59655547

IUPAC4-amino-5-cyclobutylpentane-2,3-dione
SMILESCC(=O)C(=O)C(N)CC1CCC1
InChIInChI=1S/C9H15NO2/c1-6(11)9(12)8(10)5-7-3-2-4-7/h7-8H,2-5,10H2,1H3
InChIKeyDYVQNDOXIISISC-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.66
Rot. Bonds4

About 4-amino-5-cyclobutylpentane-2,3-dione

4-amino-5-cyclobutylpentane-2,3-dione (PubChem CID 59655547) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-amino-5-cyclobutylpentane-2,3-dione.

Molecular Properties

Compound Name4-amino-5-cyclobutylpentane-2,3-dione
PubChem CID59655547
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-amino-5-cyclobutylpentane-2,3-dione
SMILESCC(=O)C(=O)C(N)CC1CCC1
InChIInChI=1S/C9H15NO2/c1-6(11)9(12)8(10)5-7-3-2-4-7/h7-8H,2-5,10H2,1H3
InChIKeyDYVQNDOXIISISC-UHFFFAOYSA-N
XLogP0.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-cyclobutylpropan-1-one
CID 117681507
3-Amino-4-(3,3-difluorocyclobutyl)butan-2-one
CID 142882728
Isoleucylbutanamide
CID 129775532
3-Amino-4-cyclobutyl-2-oxobutanamide
CID 11367243
1,3-Diamino-5-methyltridecan-4-one
CID 17904149
(3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione
CID 18346207
2-Amino-4-propan-2-ylcycloheptan-1-one
CID 20484719
3-Amino-4-methylcycloheptan-1-one
CID 20484723
4-Amino-2,7-dimethyloctane-3,6-dione
CID 20871737
1-Amino-1-(4-methylcyclohexyl)propan-2-one
CID 21026133
(2S)-2-amino-1-cyclohexyl-3-methylbutan-1-one
CID 21305277
2-Amino-1-cyclohexyl-4-methylpentan-3-one
CID 21338986

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclobutylpentane-2,3-dione?
The IUPAC name of 4-amino-5-cyclobutylpentane-2,3-dione (CID 59655547) is 4-amino-5-cyclobutylpentane-2,3-dione.
What is the SMILES notation for 4-amino-5-cyclobutylpentane-2,3-dione?
The canonical SMILES for 4-amino-5-cyclobutylpentane-2,3-dione is CC(=O)C(=O)C(N)CC1CCC1.
What is the InChIKey of 4-amino-5-cyclobutylpentane-2,3-dione?
The InChIKey is DYVQNDOXIISISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(11)9(12)8(10)5-7-3-2-4-7/h7-8H,2-5,10H2,1H3.
What are the key properties of 4-amino-5-cyclobutylpentane-2,3-dione?
4-amino-5-cyclobutylpentane-2,3-dione has a molecular weight of 169.22 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclobutylpentane-2,3-dione is sourced from PubChem (CID 59655547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).