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

C8H11NO4 — CID 10419887

IUPAC(3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid
SMILESO=C(O)[C@H]1CC2CC1[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-/m0/s1
InChIKeyNLXPBTDXNHRYAS-ULOPGSAPSA-N
MW185.18 g/mol
LogP-0.48
Rot. Bonds2

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

(3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid (PubChem CID 10419887) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is (3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid.

Molecular Properties

Compound Name(3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid
PubChem CID10419887
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name(3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid
SMILESO=C(O)[C@H]1CC2CC1[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-/m0/s1
InChIKeyNLXPBTDXNHRYAS-ULOPGSAPSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid?
The IUPAC name of (3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid (CID 10419887) is (3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid.
What is the SMILES notation for (3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid?
The canonical SMILES for (3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid is O=C(O)[C@H]1CC2CC1[C@@H](C(=O)O)N2.
What is the InChIKey of (3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid?
The InChIKey is NLXPBTDXNHRYAS-ULOPGSAPSA-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-/m0/s1.
What are the key properties of (3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid?
(3S,5S)-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 (3S,5S)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid is sourced from PubChem (CID 10419887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).