(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C18H25N3O5S — CID 42244433

IUPAC(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccc(CCN2C(=O)O[C@@H]3CN(S(=O)(=O)N4CCCC4)C[C@@H]32)cc1
InChIInChI=1S/C18H25N3O5S/c1-25-15-6-4-14(5-7-15)8-11-21-16-12-20(13-17(16)26-18(21)22)27(23,24)19-9-2-3-10-19/h4-7,16-17H,2-3,8-13H2,1H3/t16-,17+/m0/s1
InChIKeyPLYYIBDVZHOCFA-DLBZAZTESA-N
MW395.48 g/mol
LogP1.08
Rot. Bonds6

About (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 42244433) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID42244433
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccc(CCN2C(=O)O[C@@H]3CN(S(=O)(=O)N4CCCC4)C[C@@H]32)cc1
InChIInChI=1S/C18H25N3O5S/c1-25-15-6-4-14(5-7-15)8-11-21-16-12-20(13-17(16)26-18(21)22)27(23,24)19-9-2-3-10-19/h4-7,16-17H,2-3,8-13H2,1H3/t16-,17+/m0/s1
InChIKeyPLYYIBDVZHOCFA-DLBZAZTESA-N
XLogP1.08
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-3-[3-(4-methoxyphenyl)propyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
CID 133128861
(3aS,6aR)-5-(cyclobutanecarbonyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56754151
(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
CID 133111506
(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133133269
4-[2-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine
CID 134017737
(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 25287164
(3aR,6aS)-5-[(1-ethylimidazol-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133124540
(3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133109859
(3aR,6aS)-3-[3-(4-methoxyphenyl)propyl]-5-(6-methoxypyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133116211
(3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 28922406
3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 74503588
N-[2-(4-methoxyphenyl)ethyl]piperidine-1-sulfonamide
CID 47148921

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 42244433) is (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is COc1ccc(CCN2C(=O)O[C@@H]3CN(S(=O)(=O)N4CCCC4)C[C@@H]32)cc1.
What is the InChIKey of (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is PLYYIBDVZHOCFA-DLBZAZTESA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-25-15-6-4-14(5-7-15)8-11-21-16-12-20(13-17(16)26-18(21)22)27(23,24)19-9-2-3-10-19/h4-7,16-17H,2-3,8-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 395.48 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 42244433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).