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

C19H25F2N3O3 — CID 56741721

IUPAC(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3ccc(F)c(F)c3)C[C@@H]2N1CCCN1CCOCC1
InChIInChI=1S/C19H25F2N3O3/c20-15-3-2-14(10-16(15)21)11-23-12-17-18(13-23)27-19(25)24(17)5-1-4-22-6-8-26-9-7-22/h2-3,10,17-18H,1,4-9,11-13H2/t17-,18+/m0/s1
InChIKeyNAJDWYAEVVDCQC-ZWKOTPCHSA-N
MW381.42 g/mol
LogP1.69
Rot. Bonds6

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

(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 56741721) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID56741721
Molecular FormulaC19H25F2N3O3
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC Name(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3ccc(F)c(F)c3)C[C@@H]2N1CCCN1CCOCC1
InChIInChI=1S/C19H25F2N3O3/c20-15-3-2-14(10-16(15)21)11-23-12-17-18(13-23)27-19(25)24(17)5-1-4-22-6-8-26-9-7-22/h2-3,10,17-18H,1,4-9,11-13H2/t17-,18+/m0/s1
InChIKeyNAJDWYAEVVDCQC-ZWKOTPCHSA-N
XLogP1.69
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 56741721) is (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-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-[(3,4-difluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(Cc3ccc(F)c(F)c3)C[C@@H]2N1CCCN1CCOCC1.
What is the InChIKey of (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is NAJDWYAEVVDCQC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c20-15-3-2-14(10-16(15)21)11-23-12-17-18(13-23)27-19(25)24(17)5-1-4-22-6-8-26-9-7-22/h2-3,10,17-18H,1,4-9,11-13H2/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 381.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 56741721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).