(3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one

C22H27N3O2 — CID 154866213

IUPAC(3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CNC[C@@H]2N1C1CCN(CCc2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H27N3O2/c26-22-25(20-14-23-15-21(20)27-22)19-8-11-24(12-9-19)10-7-16-5-6-17-3-1-2-4-18(17)13-16/h1-6,13,19-21,23H,7-12,14-15H2/t20-,21+/m0/s1
InChIKeyYLIIJZJXIHBSKV-LEWJYISDSA-N
MW365.48 g/mol
LogP2.64
Rot. Bonds4

About (3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 154866213) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID154866213
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CNC[C@@H]2N1C1CCN(CCc2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H27N3O2/c26-22-25(20-14-23-15-21(20)27-22)19-8-11-24(12-9-19)10-7-16-5-6-17-3-1-2-4-18(17)13-16/h1-6,13,19-21,23H,7-12,14-15H2/t20-,21+/m0/s1
InChIKeyYLIIJZJXIHBSKV-LEWJYISDSA-N
XLogP2.64
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

4-[(4-fluorophenyl)methyl]-1-(2-naphthalen-2-ylethyl)piperidine
CID 14280679
(3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 121497137
2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456471
1-methyl-2-(2-naphthalen-2-ylethyl)piperazine
CID 116928404
1-[2-(4-fluorophenyl)ethyl]-4-naphthalen-2-ylsulfinylpiperidine;hydrochloride
CID 141037036
3-[7-[[3-[(3aS,6aR)-2-oxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-3-yl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736361
(3R)-3-(4-methylpiperazin-1-yl)-N-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 126425758
3-[2-(4-hydroxypiperidin-1-yl)ethyl]-2H-isoquinolin-1-one
CID 10423377
4-(2-naphthalen-2-ylethyl)-5-piperidin-4-yl-1,2-oxazol-3-one;hydrobromide
CID 45260893
1-(azetidin-3-yl)-4-(2-phenylethyl)piperazine
CID 66202494
4-(2-naphthalen-2-ylethyl)piperidine
CID 43146715
4-methyl-1-(naphthalen-2-ylmethyl)piperidine
CID 15153361

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one (CID 154866213) is (3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CNC[C@@H]2N1C1CCN(CCc2ccc3ccccc3c2)CC1.
What is the InChIKey of (3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is YLIIJZJXIHBSKV-LEWJYISDSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-22-25(20-14-23-15-21(20)27-22)19-8-11-24(12-9-19)10-7-16-5-6-17-3-1-2-4-18(17)13-16/h1-6,13,19-21,23H,7-12,14-15H2/t20-,21+/m0/s1.
What are the key properties of (3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 365.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 154866213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).