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

C9H16N2O2 — CID 68723974

IUPAC(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
SMILESNC[C@]12CCC[C@H]1CN(C(=O)O)C2
InChIInChI=1S/C9H16N2O2/c10-5-9-3-1-2-7(9)4-11(6-9)8(12)13/h7H,1-6,10H2,(H,12,13)/t7-,9-/m0/s1
InChIKeyJOAOKMOAXNKMPV-CBAPKCEASA-N
MW184.24 g/mol
LogP0.73
Rot. Bonds1

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

(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 68723974) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID68723974
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
SMILESNC[C@]12CCC[C@H]1CN(C(=O)O)C2
InChIInChI=1S/C9H16N2O2/c10-5-9-3-1-2-7(9)4-11(6-9)8(12)13/h7H,1-6,10H2,(H,12,13)/t7-,9-/m0/s1
InChIKeyJOAOKMOAXNKMPV-CBAPKCEASA-N
XLogP0.73
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid (CID 68723974) is (3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid is NC[C@]12CCC[C@H]1CN(C(=O)O)C2.
What is the InChIKey of (3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is JOAOKMOAXNKMPV-CBAPKCEASA-N. The full InChI is InChI=1S/C9H16N2O2/c10-5-9-3-1-2-7(9)4-11(6-9)8(12)13/h7H,1-6,10H2,(H,12,13)/t7-,9-/m0/s1.
What are the key properties of (3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 184.24 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 68723974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).