(4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one

C8H13NO2 — CID 58605421

IUPAC(4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)C2C(=O)N[C@H](CO)[C@H]21
InChIInChI=1S/C8H13NO2/c1-8(2)5-4(3-10)9-7(11)6(5)8/h4-6,10H,3H2,1-2H3,(H,9,11)/t4-,5-,6?/m1/s1
InChIKeyPUONKOIYAUJADZ-QYRBDRAASA-N
MW155.20 g/mol
LogP-0.25
Rot. Bonds1

About (4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one

(4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 58605421) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID58605421
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)C2C(=O)N[C@H](CO)[C@H]21
InChIInChI=1S/C8H13NO2/c1-8(2)5-4(3-10)9-7(11)6(5)8/h4-6,10H,3H2,1-2H3,(H,9,11)/t4-,5-,6?/m1/s1
InChIKeyPUONKOIYAUJADZ-QYRBDRAASA-N
XLogP-0.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one (CID 58605421) is (4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one is CC1(C)C2C(=O)N[C@H](CO)[C@H]21.
What is the InChIKey of (4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is PUONKOIYAUJADZ-QYRBDRAASA-N. The full InChI is InChI=1S/C8H13NO2/c1-8(2)5-4(3-10)9-7(11)6(5)8/h4-6,10H,3H2,1-2H3,(H,9,11)/t4-,5-,6?/m1/s1.
What are the key properties of (4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one?
(4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 155.20 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 58605421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).