(1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid

C8H11NO4 — CID 101233675

IUPAC(1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2C[C@@H]1[C@H](C(=O)O)N2
InChIInChI=1S/C8H11NO4/c10-7(11)5-2-3-1-4(5)6(9-3)8(12)13/h3-6,9H,1-2H2,(H,10,11)(H,12,13)/t3-,4+,5-,6-/m1/s1
InChIKeyNLXPBTDXNHRYAS-JGWLITMVSA-N
MW185.18 g/mol
LogP-0.48
Rot. Bonds2

About (1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid

(1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid (PubChem CID 101233675) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is (1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid
PubChem CID101233675
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name(1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2C[C@@H]1[C@H](C(=O)O)N2
InChIInChI=1S/C8H11NO4/c10-7(11)5-2-3-1-4(5)6(9-3)8(12)13/h3-6,9H,1-2H2,(H,10,11)(H,12,13)/t3-,4+,5-,6-/m1/s1
InChIKeyNLXPBTDXNHRYAS-JGWLITMVSA-N
XLogP-0.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 83814998
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
(1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid
CID 101178675
(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 129315011
(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
CID 124821426
2-(azetidin-3-yl)cyclopropane-1-carboxylic acid
CID 55279783
(2S,3S,5S)-5-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 89083317
(1S,2R,5S)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
CID 133268759
(1R,4S,5S)-2-azabicyclo[2.2.1]heptane-5-carboxylic acid;hydrochloride
CID 162422519
2-azabicyclo[2.2.1]heptane-5-carboxylic acid;hydrochloride
CID 153284274
cis-(1S,2R)-2-cyclobutylcyclopropane-1-carboxylic acid
CID 95788683

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid?
The IUPAC name of (1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid (CID 101233675) is (1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid.
What is the SMILES notation for (1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid?
The canonical SMILES for (1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid is O=C(O)[C@@H]1C[C@H]2C[C@@H]1[C@H](C(=O)O)N2.
What is the InChIKey of (1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid?
The InChIKey is NLXPBTDXNHRYAS-JGWLITMVSA-N. The full InChI is InChI=1S/C8H11NO4/c10-7(11)5-2-3-1-4(5)6(9-3)8(12)13/h3-6,9H,1-2H2,(H,10,11)(H,12,13)/t3-,4+,5-,6-/m1/s1.
What are the key properties of (1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid?
(1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid has a molecular weight of 185.18 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid is sourced from PubChem (CID 101233675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).