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

C20H29N3O3 — CID 56760672

IUPAC(3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(CCc3ccccc3)C[C@@H]2N1CCCN1CCOCC1
InChIInChI=1S/C20H29N3O3/c24-20-23(9-4-8-21-11-13-25-14-12-21)18-15-22(16-19(18)26-20)10-7-17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2/t18-,19+/m0/s1
InChIKeyJQWPBHLEDZEPEE-RBUKOAKNSA-N
MW359.47 g/mol
LogP1.46
Rot. Bonds7

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

(3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 56760672) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID56760672
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(CCc3ccccc3)C[C@@H]2N1CCCN1CCOCC1
InChIInChI=1S/C20H29N3O3/c24-20-23(9-4-8-21-11-13-25-14-12-21)18-15-22(16-19(18)26-20)10-7-17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2/t18-,19+/m0/s1
InChIKeyJQWPBHLEDZEPEE-RBUKOAKNSA-N
XLogP1.46
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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
(3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-(tetrahydro-2H-pyran-4-yl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 25293843
(3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-(1-ethyl-4-piperidinyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 28394570
(3aS*,6aR*)-3-[3-(4-fluorophenyl)propyl]-5-(1-pyrrolidinylsulfonyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 42122758
(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
(3aS*,6aR*)-5-(2-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56743227
(3aS*,6aR*)-5-benzyl-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56744660
(3aS*,6aR*)-5-(3-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56752412
3-(2-Phenylethyl)-8-(tetrahydrofuran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70708184
3-(2-phenylethyl)-8-(tetrahydro-2H-pyran-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70766401

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 56760672) is (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(CCc3ccccc3)C[C@@H]2N1CCCN1CCOCC1.
What is the InChIKey of (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is JQWPBHLEDZEPEE-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H29N3O3/c24-20-23(9-4-8-21-11-13-25-14-12-21)18-15-22(16-19(18)26-20)10-7-17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2/t18-,19+/m0/s1.
What are the key properties of (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 359.47 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 56760672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).