(3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

C10H18N2O2 — CID 68725384

IUPAC(3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCC1C[C@H]2CN(C(=O)O)[C@H](CN)[C@H]2C1
InChIInChI=1S/C10H18N2O2/c1-6-2-7-5-12(10(13)14)9(4-11)8(7)3-6/h6-9H,2-5,11H2,1H3,(H,13,14)/t6?,7-,8-,9+/m0/s1
InChIKeyGGVKBXYAHZPKMZ-IZVRKBBXSA-N
MW198.27 g/mol
LogP0.97
Rot. Bonds1

About (3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

(3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 68725384) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID68725384
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCC1C[C@H]2CN(C(=O)O)[C@H](CN)[C@H]2C1
InChIInChI=1S/C10H18N2O2/c1-6-2-7-5-12(10(13)14)9(4-11)8(7)3-6/h6-9H,2-5,11H2,1H3,(H,13,14)/t6?,7-,8-,9+/m0/s1
InChIKeyGGVKBXYAHZPKMZ-IZVRKBBXSA-N
XLogP0.97
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of (3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 68725384) is (3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is CC1C[C@H]2CN(C(=O)O)[C@H](CN)[C@H]2C1.
What is the InChIKey of (3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is GGVKBXYAHZPKMZ-IZVRKBBXSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-6-2-7-5-12(10(13)14)9(4-11)8(7)3-6/h6-9H,2-5,11H2,1H3,(H,13,14)/t6?,7-,8-,9+/m0/s1.
What are the key properties of (3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
(3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 198.27 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 68725384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).