1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone

C10H17NO3 — CID 58019843

IUPAC1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone
SMILESCC(=O)C12CC1C(O)(CO)C(C)N2C
InChIInChI=1S/C10H17NO3/c1-6-10(14,5-12)8-4-9(8,7(2)13)11(6)3/h6,8,12,14H,4-5H2,1-3H3
InChIKeyJHTFNPGOWDHRHK-UHFFFAOYSA-N
MW199.25 g/mol
LogP-0.61
Rot. Bonds2

About 1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone

1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone (PubChem CID 58019843) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone
PubChem CID58019843
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone
SMILESCC(=O)C12CC1C(O)(CO)C(C)N2C
InChIInChI=1S/C10H17NO3/c1-6-10(14,5-12)8-4-9(8,7(2)13)11(6)3/h6,8,12,14H,4-5H2,1-3H3
InChIKeyJHTFNPGOWDHRHK-UHFFFAOYSA-N
XLogP-0.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 58019817
CID 58019817
CID 58019831
CID 58019831
CID 58019839
CID 58019839
CID 58019842
CID 58019842
1-[4-(Hydroxymethyl)-2,3,4-trimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone
CID 58019818
1-(2,3-Dimethylspiro[2-azabicyclo[3.1.0]hexane-4,2'-oxirane]-1-yl)ethanone
CID 58019832
1-[4-(Hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone
CID 58019840

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone?
The IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone (CID 58019843) is 1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone?
The canonical SMILES for 1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone is CC(=O)C12CC1C(O)(CO)C(C)N2C.
What is the InChIKey of 1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone?
The InChIKey is JHTFNPGOWDHRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6-10(14,5-12)8-4-9(8,7(2)13)11(6)3/h6,8,12,14H,4-5H2,1-3H3.
What are the key properties of 1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone?
1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone has a molecular weight of 199.25 g/mol, XLogP of -0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(hydroxymethyl)-2,3-dimethyl-2-azabicyclo[3.1.0]hexan-1-yl]ethanone is sourced from PubChem (CID 58019843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).