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

C15H19NO2 — CID 58605835

IUPAC(4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)C2C(=O)N(Cc3ccccc3)[C@H](CO)[C@H]21
InChIInChI=1S/C15H19NO2/c1-15(2)12-11(9-17)16(14(18)13(12)15)8-10-6-4-3-5-7-10/h3-7,11-13,17H,8-9H2,1-2H3/t11-,12-,13?/m1/s1
InChIKeyRVBXVLOQERBIKR-ZNRZSNADSA-N
MW245.32 g/mol
LogP1.66
Rot. Bonds3

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

(4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 58605835) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID58605835
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)C2C(=O)N(Cc3ccccc3)[C@H](CO)[C@H]21
InChIInChI=1S/C15H19NO2/c1-15(2)12-11(9-17)16(14(18)13(12)15)8-10-6-4-3-5-7-10/h3-7,11-13,17H,8-9H2,1-2H3/t11-,12-,13?/m1/s1
InChIKeyRVBXVLOQERBIKR-ZNRZSNADSA-N
XLogP1.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one (CID 58605835) is (4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one is CC1(C)C2C(=O)N(Cc3ccccc3)[C@H](CO)[C@H]21.
What is the InChIKey of (4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is RVBXVLOQERBIKR-ZNRZSNADSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15(2)12-11(9-17)16(14(18)13(12)15)8-10-6-4-3-5-7-10/h3-7,11-13,17H,8-9H2,1-2H3/t11-,12-,13?/m1/s1.
What are the key properties of (4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one?
(4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 245.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-benzyl-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 58605835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).