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

C16H24N2 — CID 114042255

IUPAC(3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(CCc1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H24N2/c1-13(7-8-14-5-3-2-4-6-14)18-11-15-9-17-10-16(15)12-18/h2-6,13,15-17H,7-12H2,1H3/t13?,15-,16+
InChIKeyDGNQKOXZPNHBLQ-VHRNVKJDSA-N
MW244.38 g/mol
LogP2.16
Rot. Bonds4

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

(3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 114042255) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID114042255
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(CCc1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H24N2/c1-13(7-8-14-5-3-2-4-6-14)18-11-15-9-17-10-16(15)12-18/h2-6,13,15-17H,7-12H2,1H3/t13?,15-,16+
InChIKeyDGNQKOXZPNHBLQ-VHRNVKJDSA-N
XLogP2.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

1-[1-(4-phenylbutan-2-yl)azetidin-3-yl]piperazine
CID 66202032
5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60971520
2-methyl-1-(4-phenylbutan-2-yl)piperazine
CID 64932306
3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane
CID 55151237
(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane
CID 144963091
4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
CID 65065313
5-[1-(4-chlorophenyl)propan-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114081357
1-ethyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 783939
1-benzyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1378378
4-methyl-5-(1-phenylpropan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212440
1-(4-fluorophenyl)-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 7047274
1-(4-fluorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151796

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 114042255) is (3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(CCc1ccccc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is DGNQKOXZPNHBLQ-VHRNVKJDSA-N. The full InChI is InChI=1S/C16H24N2/c1-13(7-8-14-5-3-2-4-6-14)18-11-15-9-17-10-16(15)12-18/h2-6,13,15-17H,7-12H2,1H3/t13?,15-,16+.
What are the key properties of (3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 244.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 114042255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).