(3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

C14H20N2 — CID 178190155

IUPAC(3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESC[C@@H]1[C@H]2NCC[C@H]2CN1Cc1ccccc1
InChIInChI=1S/C14H20N2/c1-11-14-13(7-8-15-14)10-16(11)9-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3/t11-,13+,14-/m1/s1
InChIKeyUPECXRSVCDLOMU-KWCYVHTRSA-N
MW216.33 g/mol
LogP1.87
Rot. Bonds2

About (3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

(3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (PubChem CID 178190155) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
PubChem CID178190155
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name(3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESC[C@@H]1[C@H]2NCC[C@H]2CN1Cc1ccccc1
InChIInChI=1S/C14H20N2/c1-11-14-13(7-8-15-14)10-16(11)9-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3/t11-,13+,14-/m1/s1
InChIKeyUPECXRSVCDLOMU-KWCYVHTRSA-N
XLogP1.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
CID 118651472
(2R,3S,4S,5S)-1-benzyl-2,4,5-trimethylpiperidin-3-amine
CID 124709573
1-benzyl-7-methyl-3-propyl-1,4-diazepane
CID 64869815
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptan-7-amine
CID 67234366
(2S,5R)-1-benzyl-2,5-dimethylpiperazine
CID 23402345
(2R,3S)-1-benzyl-2-methyl-3-(phenylmethoxymethyl)azetidine
CID 139578462
1-benzyl-2,5-dimethylpiperidine
CID 73200484
1-benzyl-3-chloro-2-methylpyrrolidine
CID 67849385
4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile
CID 130863192
1-benzyl-7-methyl-1,4-diazepane
CID 56828058
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (CID 178190155) is (3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is C[C@@H]1[C@H]2NCC[C@H]2CN1Cc1ccccc1.
What is the InChIKey of (3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The InChIKey is UPECXRSVCDLOMU-KWCYVHTRSA-N. The full InChI is InChI=1S/C14H20N2/c1-11-14-13(7-8-15-14)10-16(11)9-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3/t11-,13+,14-/m1/s1.
What are the key properties of (3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
(3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole has a molecular weight of 216.33 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 178190155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).