3-(2-hydroxy-3-methylbutyl)azepan-2-one

C11H21NO2 — CID 130495542

IUPAC3-(2-hydroxy-3-methylbutyl)azepan-2-one
SMILESCC(C)C(O)CC1CCCCNC1=O
InChIInChI=1S/C11H21NO2/c1-8(2)10(13)7-9-5-3-4-6-12-11(9)14/h8-10,13H,3-7H2,1-2H3,(H,12,14)
InChIKeyPIEOKEOUBQKFGL-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.31
Rot. Bonds3

About 3-(2-hydroxy-3-methylbutyl)azepan-2-one

3-(2-hydroxy-3-methylbutyl)azepan-2-one (PubChem CID 130495542) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methylbutyl)azepan-2-one.

Molecular Properties

Compound Name3-(2-hydroxy-3-methylbutyl)azepan-2-one
PubChem CID130495542
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name3-(2-hydroxy-3-methylbutyl)azepan-2-one
SMILESCC(C)C(O)CC1CCCCNC1=O
InChIInChI=1S/C11H21NO2/c1-8(2)10(13)7-9-5-3-4-6-12-11(9)14/h8-10,13H,3-7H2,1-2H3,(H,12,14)
InChIKeyPIEOKEOUBQKFGL-UHFFFAOYSA-N
XLogP1.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one
CID 68951784
3-(2-hydroxy-3-methoxypropyl)azepan-2-one
CID 104679704
3-(2,2-difluoroethyl)azepan-2-one
CID 104679699
3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one
CID 158174254
methyl (2-oxoazepan-3-yl)methyl carbonate
CID 139614843
3-(2-hydroxy-2-phenylethyl)piperidin-2-one
CID 104679238
2-amino-3-(2-oxopiperidin-3-yl)propanoic acid
CID 22247801
3-(3-methylbut-3-enyl)azepan-2-one
CID 114477837
S-[(2-oxoazepan-3-yl)methyl] ethanethioate
CID 155973947
3-[2-hydroxy-3-(2-methoxyethoxy)propyl]piperidin-2-one
CID 106993166
3-(2-aminopropyl)pyrrolidin-2-one
CID 82651299
ethyl 2-amino-3-(2-oxopiperidin-3-yl)propanoate;hydrochloride
CID 169257069

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methylbutyl)azepan-2-one?
The IUPAC name of 3-(2-hydroxy-3-methylbutyl)azepan-2-one (CID 130495542) is 3-(2-hydroxy-3-methylbutyl)azepan-2-one.
What is the SMILES notation for 3-(2-hydroxy-3-methylbutyl)azepan-2-one?
The canonical SMILES for 3-(2-hydroxy-3-methylbutyl)azepan-2-one is CC(C)C(O)CC1CCCCNC1=O.
What is the InChIKey of 3-(2-hydroxy-3-methylbutyl)azepan-2-one?
The InChIKey is PIEOKEOUBQKFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(2)10(13)7-9-5-3-4-6-12-11(9)14/h8-10,13H,3-7H2,1-2H3,(H,12,14).
What are the key properties of 3-(2-hydroxy-3-methylbutyl)azepan-2-one?
3-(2-hydroxy-3-methylbutyl)azepan-2-one has a molecular weight of 199.29 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methylbutyl)azepan-2-one is sourced from PubChem (CID 130495542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).