(3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C12H19NO2 — CID 51674669

IUPAC(3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@@H]1CN(CC1CC1)C2
InChIInChI=1S/C12H19NO2/c14-11(15)12-5-1-2-10(12)7-13(8-12)6-9-3-4-9/h9-10H,1-8H2,(H,14,15)/t10-,12-/m1/s1
InChIKeyJEJLOBFIYARNBY-ZYHUDNBSSA-N
MW209.29 g/mol
LogP1.58
Rot. Bonds3

About (3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 51674669) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID51674669
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@@H]1CN(CC1CC1)C2
InChIInChI=1S/C12H19NO2/c14-11(15)12-5-1-2-10(12)7-13(8-12)6-9-3-4-9/h9-10H,1-8H2,(H,14,15)/t10-,12-/m1/s1
InChIKeyJEJLOBFIYARNBY-ZYHUDNBSSA-N
XLogP1.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 51674669) is (3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@@H]1CN(CC1CC1)C2.
What is the InChIKey of (3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is JEJLOBFIYARNBY-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H19NO2/c14-11(15)12-5-1-2-10(12)7-13(8-12)6-9-3-4-9/h9-10H,1-8H2,(H,14,15)/t10-,12-/m1/s1.
What are the key properties of (3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 209.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 51674669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).