3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C8H9NO5 — CID 115010071

IUPAC3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2C(=O)N(CCO)C(=O)C12
InChIInChI=1S/C8H9NO5/c10-2-1-9-6(11)3-4(7(9)12)5(3)8(13)14/h3-5,10H,1-2H2,(H,13,14)
InChIKeyVVZMIAZEOLLHOB-UHFFFAOYSA-N
MW199.16 g/mol
LogP-1.71
Rot. Bonds3

About 3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 115010071) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID115010071
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2C(=O)N(CCO)C(=O)C12
InChIInChI=1S/C8H9NO5/c10-2-1-9-6(11)3-4(7(9)12)5(3)8(13)14/h3-5,10H,1-2H2,(H,13,14)
InChIKeyVVZMIAZEOLLHOB-UHFFFAOYSA-N
XLogP-1.71
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 10442746
cis-(1S,2R)-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid
CID 90919265
cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid
CID 90962298
cis-(1S,2R)-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid
CID 91335249
cis-(1S,2R)-3-(morpholine-4-carbonyl)cyclopropane-1,2-dicarboxylic acid
CID 91463225
3-(3-Hydroxypyrrolidine-1-carbonyl)cyclopropane-1,2-dicarboxylic acid
CID 123279396
3-[(2-Methylpropan-2-yl)oxycarbonyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 135345105
rel-(1S,5R,6s)-3-tert-butoxycarbonyl-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 139468938
2-(Morpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 12459761
cis-(1S,2R)-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 12459762
2-[Hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54876394
2-[2-Hydroxyethyl-(1-methylpiperidin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54876409

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 115010071) is 3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1C2C(=O)N(CCO)C(=O)C12.
What is the InChIKey of 3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is VVZMIAZEOLLHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c10-2-1-9-6(11)3-4(7(9)12)5(3)8(13)14/h3-5,10H,1-2H2,(H,13,14).
What are the key properties of 3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 199.16 g/mol, XLogP of -1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 115010071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).