(3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole

C19H29N3 — CID 121497137

IUPAC(3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESc1ccc(CCN2CCC(N3CC[C@H]4CNC[C@H]43)CC2)cc1
InChIInChI=1S/C19H29N3/c1-2-4-16(5-3-1)6-10-21-11-8-18(9-12-21)22-13-7-17-14-20-15-19(17)22/h1-5,17-20H,6-15H2/t17-,19+/m0/s1
InChIKeyZJNVXKXWIQPANJ-PKOBYXMFSA-N
MW299.46 g/mol
LogP1.99
Rot. Bonds4

About (3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole

(3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (PubChem CID 121497137) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is (3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
PubChem CID121497137
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name(3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESc1ccc(CCN2CCC(N3CC[C@H]4CNC[C@H]43)CC2)cc1
InChIInChI=1S/C19H29N3/c1-2-4-16(5-3-1)6-10-21-11-8-18(9-12-21)22-13-7-17-14-20-15-19(17)22/h1-5,17-20H,6-15H2/t17-,19+/m0/s1
InChIKeyZJNVXKXWIQPANJ-PKOBYXMFSA-N
XLogP1.99
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole with MolForge

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Launch Full Analysis

Related Compounds

(4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 130975158
5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60971520
1-(azetidin-3-yl)-4-(2-phenylethyl)piperazine
CID 66202494
[4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone
CID 121496541
1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 156608575
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085
1-(4-methylphenyl)-2-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride
CID 68752375
[1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-2-yl]methanol
CID 23911512
(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane
CID 144963091
1,4-bis(2-phenylethyl)piperidine
CID 86059939
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
bis(1-(2-phenylethyl)piperazine);dihydrochloride
CID 102602644

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The IUPAC name of (3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (CID 121497137) is (3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The canonical SMILES for (3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is c1ccc(CCN2CCC(N3CC[C@H]4CNC[C@H]43)CC2)cc1.
What is the InChIKey of (3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The InChIKey is ZJNVXKXWIQPANJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H29N3/c1-2-4-16(5-3-1)6-10-21-11-8-18(9-12-21)22-13-7-17-14-20-15-19(17)22/h1-5,17-20H,6-15H2/t17-,19+/m0/s1.
What are the key properties of (3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
(3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole has a molecular weight of 299.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 121497137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).