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

C9H13NO4 — CID 11543205

IUPAC(3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid
SMILESO=C(O)[C@H]1CC[C@H]2CN[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C9H13NO4/c11-8(12)5-2-1-4-3-10-7(6(4)5)9(13)14/h4-7,10H,1-3H2,(H,11,12)(H,13,14)/t4-,5-,6+,7-/m0/s1
InChIKeyLXFIOZSRMYVFHN-YTLHQDLWSA-N
MW199.21 g/mol
LogP-0.23
Rot. Bonds2

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

(3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid (PubChem CID 11543205) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name(3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid
PubChem CID11543205
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid
SMILESO=C(O)[C@H]1CC[C@H]2CN[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C9H13NO4/c11-8(12)5-2-1-4-3-10-7(6(4)5)9(13)14/h4-7,10H,1-3H2,(H,11,12)(H,13,14)/t4-,5-,6+,7-/m0/s1
InChIKeyLXFIOZSRMYVFHN-YTLHQDLWSA-N
XLogP-0.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetrahydrodomoic Acid
CID 449234
(2S,3S,4R)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 44828490
(3S,5S)-2-aza-bicyclo[2.2.1]heptane-3,5-dicarboxylic acid
CID 10419887
(2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 24867492
Lopac-D-1064
CID 6603810
rac-(1R,3aR,6aS)-octahydrocyclopenta(c)pyrrole-1-carboxylic acid hydrochloride
CID 132372773
(2S,3S,4R)-4-butan-2-yl-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 11957518
(1S,3aR,6aS)-Octahydrocyclopenta(c)pyrrole-1-carboxylic acid
CID 16244073
2-Azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid
CID 85138523
4-Fluorooctahydrocyclopenta[c]pyrrole-1-carboxylic acid
CID 11816138
(3S,3aS,6S,6aR)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 60015692
(3S,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 69785844

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid?
The IUPAC name of (3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid (CID 11543205) is (3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid.
What is the SMILES notation for (3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid?
The canonical SMILES for (3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid is O=C(O)[C@H]1CC[C@H]2CN[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid?
The InChIKey is LXFIOZSRMYVFHN-YTLHQDLWSA-N. The full InChI is InChI=1S/C9H13NO4/c11-8(12)5-2-1-4-3-10-7(6(4)5)9(13)14/h4-7,10H,1-3H2,(H,11,12)(H,13,14)/t4-,5-,6+,7-/m0/s1.
What are the key properties of (3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid?
(3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid has a molecular weight of 199.21 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,4-dicarboxylic acid is sourced from PubChem (CID 11543205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).