3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H17NO3 — CID 104753293

IUPAC3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CC(O)C1CCCC1
InChIInChI=1S/C12H17NO3/c14-10(7-3-1-2-4-7)6-13-11(15)8-5-9(8)12(13)16/h7-10,14H,1-6H2
InChIKeyYBCMPXCJTDRTLB-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.54
Rot. Bonds3

About 3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 104753293) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID104753293
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CC(O)C1CCCC1
InChIInChI=1S/C12H17NO3/c14-10(7-3-1-2-4-7)6-13-11(15)8-5-9(8)12(13)16/h7-10,14H,1-6H2
InChIKeyYBCMPXCJTDRTLB-UHFFFAOYSA-N
XLogP0.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 113448482
3-[2-cyclopentyl-2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104747843
4-(2-cyclopentyl-2-hydroxyethyl)morpholine-3,5-dione
CID 104753189
1-(2-cyclopropyl-2-hydroxyethyl)-3,4-dimethylpyrrole-2,5-dione
CID 63296457
3-(2-amino-2-cyclopropylethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 63762501
3-[2-cyclopropyl-2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836044
1-(2-cyclopropyl-2-hydroxyethyl)pyrrole-2,5-dione
CID 63296638
1-(2-cyclopentyl-2-hydroxyethyl)-4-methylpiperazine-2,3-dione
CID 113449235
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropanamide
CID 106172344
2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 104704511
3-(2-hydroxy-2-thiophen-3-ylethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 106436283
4-(2-cyclopropyl-2-hydroxyethyl)thiomorpholine-3,5-dione
CID 104570913

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 104753293) is 3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1CC(O)C1CCCC1.
What is the InChIKey of 3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is YBCMPXCJTDRTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-10(7-3-1-2-4-7)6-13-11(15)8-5-9(8)12(13)16/h7-10,14H,1-6H2.
What are the key properties of 3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 223.27 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 104753293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).