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

C8H13NO2 — CID 13232017

IUPAC(3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)[C@@H]1NC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C8H13NO2/c10-8(11)7-6-3-1-2-5(6)4-9-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7+/m0/s1
InChIKeyKWRNCAUXSJOYQO-LYFYHCNISA-N
MW155.20 g/mol
LogP0.46
Rot. Bonds1

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

(3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 13232017) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID13232017
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)[C@@H]1NC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C8H13NO2/c10-8(11)7-6-3-1-2-5(6)4-9-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7+/m0/s1
InChIKeyKWRNCAUXSJOYQO-LYFYHCNISA-N
XLogP0.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid (CID 13232017) is (3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)[C@@H]1NC[C@@H]2CCC[C@@H]21.
What is the InChIKey of (3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is KWRNCAUXSJOYQO-LYFYHCNISA-N. The full InChI is InChI=1S/C8H13NO2/c10-8(11)7-6-3-1-2-5(6)4-9-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7+/m0/s1.
What are the key properties of (3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid?
(3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 155.20 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 13232017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).