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

C12H23N — CID 118457215

IUPAC(3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC(C)CC1C[C@@H]2CN(C)C[C@@H]2C1
InChIInChI=1S/C12H23N/c1-9(2)4-10-5-11-7-13(3)8-12(11)6-10/h9-12H,4-8H2,1-3H3/t10?,11-,12+
InChIKeyABBONPCHGBUAAF-YOGCLGLASA-N
MW181.32 g/mol
LogP2.62
Rot. Bonds2

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

(3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 118457215) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID118457215
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC(C)CC1C[C@@H]2CN(C)C[C@@H]2C1
InChIInChI=1S/C12H23N/c1-9(2)4-10-5-11-7-13(3)8-12(11)6-10/h9-12H,4-8H2,1-3H3/t10?,11-,12+
InChIKeyABBONPCHGBUAAF-YOGCLGLASA-N
XLogP2.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 118457215) is (3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CC(C)CC1C[C@@H]2CN(C)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is ABBONPCHGBUAAF-YOGCLGLASA-N. The full InChI is InChI=1S/C12H23N/c1-9(2)4-10-5-11-7-13(3)8-12(11)6-10/h9-12H,4-8H2,1-3H3/t10?,11-,12+.
What are the key properties of (3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 181.32 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 118457215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).