[6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol

C12H23NO3 — CID 138377708

IUPAC[6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESCOCCC(C)N1CC2C(C1)C2(CO)CO
InChIInChI=1S/C12H23NO3/c1-9(3-4-16-2)13-5-10-11(6-13)12(10,7-14)8-15/h9-11,14-15H,3-8H2,1-2H3
InChIKeyNKDKSSAOMHBPGK-UHFFFAOYSA-N
MW229.32 g/mol
LogP-0.06
Rot. Bonds6

About [6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol

[6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol (PubChem CID 138377708) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is [6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol.

Molecular Properties

Compound Name[6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
PubChem CID138377708
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name[6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESCOCCC(C)N1CC2C(C1)C2(CO)CO
InChIInChI=1S/C12H23NO3/c1-9(3-4-16-2)13-5-10-11(6-13)12(10,7-14)8-15/h9-11,14-15H,3-8H2,1-2H3
InChIKeyNKDKSSAOMHBPGK-UHFFFAOYSA-N
XLogP-0.06
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The IUPAC name of [6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol (CID 138377708) is [6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol.
What is the SMILES notation for [6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The canonical SMILES for [6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol is COCCC(C)N1CC2C(C1)C2(CO)CO.
What is the InChIKey of [6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The InChIKey is NKDKSSAOMHBPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(3-4-16-2)13-5-10-11(6-13)12(10,7-14)8-15/h9-11,14-15H,3-8H2,1-2H3.
What are the key properties of [6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
[6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol has a molecular weight of 229.32 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol is sourced from PubChem (CID 138377708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).