3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one

C11H22N2O3 — CID 107865414

IUPAC3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one
SMILESCCC(CO)(CO)NC1CCCCNC1=O
InChIInChI=1S/C11H22N2O3/c1-2-11(7-14,8-15)13-9-5-3-4-6-12-10(9)16/h9,13-15H,2-8H2,1H3,(H,12,16)
InChIKeyGCQFYEIGZUBSNU-UHFFFAOYSA-N
MW230.31 g/mol
LogP-0.62
Rot. Bonds5

About 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one

3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one (PubChem CID 107865414) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one.

Molecular Properties

Compound Name3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one
PubChem CID107865414
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one
SMILESCCC(CO)(CO)NC1CCCCNC1=O
InChIInChI=1S/C11H22N2O3/c1-2-11(7-14,8-15)13-9-5-3-4-6-12-10(9)16/h9,13-15H,2-8H2,1H3,(H,12,16)
InChIKeyGCQFYEIGZUBSNU-UHFFFAOYSA-N
XLogP-0.62
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-hydroxy-2-methylpropan-2-yl)amino]azepan-2-one
CID 43416486
3-[(2-ethyl-2-hydroxybutyl)amino]azepan-2-one
CID 65111880
2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]butanamide
CID 11322108
3-[(2-ethyl-2-hydroxybutyl)amino]piperidin-2-one
CID 114493018
3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one
CID 106146876
ethyl N-[(3R)-2-oxoazepan-3-yl]carbamate
CID 10821898
3-(2-ethylbutylamino)azepan-2-one
CID 43688006
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
3-(2,2-dimethylhydrazinyl)azepan-2-one
CID 83014560
ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate
CID 7004152
3-amino-2,2-dimethyl-N-(2-oxoazepan-3-yl)propanamide
CID 81490080
3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one
CID 61246146

Frequently Asked Questions

What is the IUPAC name of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one?
The IUPAC name of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one (CID 107865414) is 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one.
What is the SMILES notation for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one?
The canonical SMILES for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one is CCC(CO)(CO)NC1CCCCNC1=O.
What is the InChIKey of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one?
The InChIKey is GCQFYEIGZUBSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-2-11(7-14,8-15)13-9-5-3-4-6-12-10(9)16/h9,13-15H,2-8H2,1H3,(H,12,16).
What are the key properties of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one?
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one has a molecular weight of 230.31 g/mol, XLogP of -0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one is sourced from PubChem (CID 107865414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).