3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C15H17NO3 — CID 107863631

IUPAC3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N([C@H](CO)c3ccccc3)C(=O)C21
InChIInChI=1S/C15H17NO3/c1-15(2)11-12(15)14(19)16(13(11)18)10(8-17)9-6-4-3-5-7-9/h3-7,10-12,17H,8H2,1-2H3/t10-,11?,12?/m1/s1
InChIKeyZKBFBHUSOHEFTO-VOMCLLRMSA-N
MW259.30 g/mol
LogP1.36
Rot. Bonds3

About 3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 107863631) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID107863631
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N([C@H](CO)c3ccccc3)C(=O)C21
InChIInChI=1S/C15H17NO3/c1-15(2)11-12(15)14(19)16(13(11)18)10(8-17)9-6-4-3-5-7-9/h3-7,10-12,17H,8H2,1-2H3/t10-,11?,12?/m1/s1
InChIKeyZKBFBHUSOHEFTO-VOMCLLRMSA-N
XLogP1.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Related Compounds

1-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpiperidine-2,6-dione
CID 95027251
1-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2,5-dione
CID 71354940
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid
CID 66166497
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile
CID 64835341
1-[(1R)-2-hydroxy-1-phenylethyl]piperidine-2,6-dione
CID 107863789
1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione
CID 107863751
1-(2-hydroxy-1-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 70627664
8-[(1R)-2-hydroxy-1-phenylethyl]-8-azaspiro[4.5]decane-7,9-dione
CID 107863747
3-(3-amino-3-phenylpropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 80507363
2-(3-ethylazetidin-1-yl)-2-phenylethanol
CID 104549564
(5S)-1-(2-hydroxy-1-phenylethyl)-5-methylpiperidin-2-one
CID 175215749
3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836091

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 107863631) is 3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N([C@H](CO)c3ccccc3)C(=O)C21.
What is the InChIKey of 3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is ZKBFBHUSOHEFTO-VOMCLLRMSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2)11-12(15)14(19)16(13(11)18)10(8-17)9-6-4-3-5-7-9/h3-7,10-12,17H,8H2,1-2H3/t10-,11?,12?/m1/s1.
What are the key properties of 3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 259.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 107863631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).