(3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid

C10H13NO6 — CID 10945814

IUPAC(3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)O)[C@H]2CN[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C10H13NO6/c12-8(13)3-1-4(9(14)15)6-5(3)2-11-7(6)10(16)17/h3-7,11H,1-2H2,(H,12,13)(H,14,15)(H,16,17)/t3-,4+,5-,6+,7+/m1/s1
InChIKeyUEHPDUJWEYSHQT-UOYQFSTFSA-N
MW243.21 g/mol
LogP-0.92
Rot. Bonds3

About (3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid

(3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid (PubChem CID 10945814) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is (3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid.

Molecular Properties

Compound Name(3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid
PubChem CID10945814
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name(3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)O)[C@H]2CN[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C10H13NO6/c12-8(13)3-1-4(9(14)15)6-5(3)2-11-7(6)10(16)17/h3-7,11H,1-2H2,(H,12,13)(H,14,15)(H,16,17)/t3-,4+,5-,6+,7+/m1/s1
InChIKeyUEHPDUJWEYSHQT-UOYQFSTFSA-N
XLogP-0.92
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid?
The IUPAC name of (3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid (CID 10945814) is (3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid.
What is the SMILES notation for (3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid?
The canonical SMILES for (3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)O)[C@H]2CN[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid?
The InChIKey is UEHPDUJWEYSHQT-UOYQFSTFSA-N. The full InChI is InChI=1S/C10H13NO6/c12-8(13)3-1-4(9(14)15)6-5(3)2-11-7(6)10(16)17/h3-7,11H,1-2H2,(H,12,13)(H,14,15)(H,16,17)/t3-,4+,5-,6+,7+/m1/s1.
What are the key properties of (3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid?
(3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid has a molecular weight of 243.21 g/mol, XLogP of -0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,6R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4,6-tricarboxylic acid is sourced from PubChem (CID 10945814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).