2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one

C9H17NO2 — CID 116548922

IUPAC2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one
SMILESCC(C)C(N)C(=O)C1CCOC1
InChIInChI=1S/C9H17NO2/c1-6(2)8(10)9(11)7-3-4-12-5-7/h6-8H,3-5,10H2,1-2H3
InChIKeyGPDXAYCAPLSVIR-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.58
Rot. Bonds3

About 2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one

2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one (PubChem CID 116548922) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one
PubChem CID116548922
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one
SMILESCC(C)C(N)C(=O)C1CCOC1
InChIInChI=1S/C9H17NO2/c1-6(2)8(10)9(11)7-3-4-12-5-7/h6-8H,3-5,10H2,1-2H3
InChIKeyGPDXAYCAPLSVIR-UHFFFAOYSA-N
XLogP0.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-methyl-1-(oxolan-3-yl)pentan-1-one
CID 116552686
2-methyl-1-[(3S)-oxolan-3-yl]propan-1-one
CID 58423021
(2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one
CID 124710732
(2S)-2-amino-1-cyclopropyl-3-methylbutan-1-one
CID 59677798
(2S)-2-amino-1-cyclopentyl-3-methylbutan-1-one
CID 174421994
2-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylbutan-1-one
CID 116548972
2-(azetidin-3-yl)-1-(oxolan-3-yl)propan-1-one
CID 116680683
(2R)-2-amino-N,3-dimethyl-N-(oxolan-3-yl)butanamide
CID 82738595
(3R)-N-(2,4-dimethylpentan-3-yl)oxolane-3-carboxamide
CID 169193374
(3S)-oxolane-3-carboxamide
CID 67048684
2-amino-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide
CID 115868590
3-(ethylamino)-2-methyl-1-(oxolan-3-yl)propan-1-one
CID 116565198

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one?
The IUPAC name of 2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one (CID 116548922) is 2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one.
What is the SMILES notation for 2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one?
The canonical SMILES for 2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one is CC(C)C(N)C(=O)C1CCOC1.
What is the InChIKey of 2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one?
The InChIKey is GPDXAYCAPLSVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)8(10)9(11)7-3-4-12-5-7/h6-8H,3-5,10H2,1-2H3.
What are the key properties of 2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one?
2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one has a molecular weight of 171.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-(oxolan-3-yl)butan-1-one is sourced from PubChem (CID 116548922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).