(3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C15H22N2 — CID 114042199

IUPAC(3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1ccccc1C(C)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H22N2/c1-11-5-3-4-6-15(11)12(2)17-9-13-7-16-8-14(13)10-17/h3-6,12-14,16H,7-10H2,1-2H3/t12?,13-,14+
InChIKeyNZDSDZBHTWOTNB-AGUYFDCRSA-N
MW230.36 g/mol
LogP2.21
Rot. Bonds2

About (3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 114042199) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is (3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID114042199
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name(3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1ccccc1C(C)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H22N2/c1-11-5-3-4-6-15(11)12(2)17-9-13-7-16-8-14(13)10-17/h3-6,12-14,16H,7-10H2,1-2H3/t12?,13-,14+
InChIKeyNZDSDZBHTWOTNB-AGUYFDCRSA-N
XLogP2.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 114042199) is (3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1ccccc1C(C)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is NZDSDZBHTWOTNB-AGUYFDCRSA-N. The full InChI is InChI=1S/C15H22N2/c1-11-5-3-4-6-15(11)12(2)17-9-13-7-16-8-14(13)10-17/h3-6,12-14,16H,7-10H2,1-2H3/t12?,13-,14+.
What are the key properties of (3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 230.36 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 114042199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).