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

C8H13NO3 — CID 115009602

IUPAC3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2CN(CCO)CC21
InChIInChI=1S/C8H13NO3/c10-2-1-9-3-5-6(4-9)7(5)8(11)12/h5-7,10H,1-4H2,(H,11,12)
InChIKeyOQRJBVOFHXLEQR-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.76
Rot. Bonds3

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

3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 115009602) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID115009602
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2CN(CCO)CC21
InChIInChI=1S/C8H13NO3/c10-2-1-9-3-5-6(4-9)7(5)8(11)12/h5-7,10H,1-4H2,(H,11,12)
InChIKeyOQRJBVOFHXLEQR-UHFFFAOYSA-N
XLogP-0.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 67211888
2-[5-amino-1-(2-hydroxyethyl)piperidin-3-yl]acetic acid
CID 83989477
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
2-(3,5-dimethylpiperidin-1-yl)ethanol
CID 43394133
3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115010071
(3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129495804
2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethanol
CID 162353629
2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanol
CID 84763750
methyl 3-(2-aminoethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 115071449
4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid
CID 68651622
3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009462

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 115009602) is 3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1C2CN(CCO)CC21.
What is the InChIKey of 3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is OQRJBVOFHXLEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-2-1-9-3-5-6(4-9)7(5)8(11)12/h5-7,10H,1-4H2,(H,11,12).
What are the key properties of 3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 115009602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).