(3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C19H27N3O3 — CID 56744660

IUPAC(3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3ccccc3)C[C@@H]2N1CCCN1CCOCC1
InChIInChI=1S/C19H27N3O3/c23-19-22(8-4-7-20-9-11-24-12-10-20)17-14-21(15-18(17)25-19)13-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2/t17-,18+/m0/s1
InChIKeyRAUINYBIBAMULY-ZWKOTPCHSA-N
MW345.44 g/mol
LogP1.41
Rot. Bonds6

About (3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 56744660) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID56744660
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3ccccc3)C[C@@H]2N1CCCN1CCOCC1
InChIInChI=1S/C19H27N3O3/c23-19-22(8-4-7-20-9-11-24-12-10-20)17-14-21(15-18(17)25-19)13-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2/t17-,18+/m0/s1
InChIKeyRAUINYBIBAMULY-ZWKOTPCHSA-N
XLogP1.41
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-cyclopentyl-oxazolidin-2-one
CID 74538762
5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-isopropyl-oxazolidin-2-one
CID 76072440
3-Allyl-5-(4-benzhydryl-piperazin-1-ylmethyl)-oxazolidin-2-one
CID 76072441
5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-cyclopropyl-oxazolidin-2-one
CID 76072443
5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-cyclobutyl-oxazolidin-2-one
CID 76072471
5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-tert-butyl-oxazolidin-2-one
CID 76072442
(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(1-ethylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 28394570
(3aS*,6aR*)-3-[3-(4-fluorophenyl)propyl]-5-(tetrahydro-2H-pyran-4-yl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 42511685
(R)-3-(4-((cyclohexyl(methyl)amino)methyl)benzyl)-5-methyloxazolidin-2-one
CID 44591685
(5R)-5-methyl-3-(4-(1-(piperidin-1-yl)ethyl)benzyl)oxazolidin-2-one
CID 44591686
(3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201578
(3aS*,6aR*)-5-(2-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56743227

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 56744660) is (3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(Cc3ccccc3)C[C@@H]2N1CCCN1CCOCC1.
What is the InChIKey of (3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is RAUINYBIBAMULY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-19-22(8-4-7-20-9-11-24-12-10-20)17-14-21(15-18(17)25-19)13-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 345.44 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-benzyl-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 56744660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).