(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid

C7H9NO4 — CID 146225287

IUPAC(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C[C@H]2CN1C(=O)O
InChIInChI=1S/C7H9NO4/c9-6(10)5-4-1-3(4)2-8(5)7(11)12/h3-5H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5+/m0/s1
InChIKeyZXNDWVDSVLPGNK-VAYJURFESA-N
MW171.15 g/mol
LogP0.07
Rot. Bonds1

About (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid

(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid (PubChem CID 146225287) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid
PubChem CID146225287
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C[C@H]2CN1C(=O)O
InChIInChI=1S/C7H9NO4/c9-6(10)5-4-1-3(4)2-8(5)7(11)12/h3-5H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5+/m0/s1
InChIKeyZXNDWVDSVLPGNK-VAYJURFESA-N
XLogP0.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
(1S,2S,5S)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 7100195
(1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 11877576
3-cyclobutyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 105439475
(1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 91301418
(1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 11877878
piperazine-1,2,3,4-tetracarboxylic acid
CID 167313718
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
(2R,3S,4R)-4-amino-3-fluoropyrrolidine-1,2-dicarboxylic acid
CID 123648982
(2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid
CID 122439706
(1R,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 139345707
(1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 71147098

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid?
The IUPAC name of (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid (CID 146225287) is (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid?
The canonical SMILES for (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid is O=C(O)[C@H]1[C@H]2C[C@H]2CN1C(=O)O.
What is the InChIKey of (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid?
The InChIKey is ZXNDWVDSVLPGNK-VAYJURFESA-N. The full InChI is InChI=1S/C7H9NO4/c9-6(10)5-4-1-3(4)2-8(5)7(11)12/h3-5H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5+/m0/s1.
What are the key properties of (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid?
(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid has a molecular weight of 171.15 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid is sourced from PubChem (CID 146225287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).