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

C19H27N3O4 — CID 56740983

IUPAC(3aS,6aR)-5-[(3-hydroxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3cccc(O)c3)C[C@@H]2N1CCCN1CCOCC1
InChIInChI=1S/C19H27N3O4/c23-16-4-1-3-15(11-16)12-21-13-17-18(14-21)26-19(24)22(17)6-2-5-20-7-9-25-10-8-20/h1,3-4,11,17-18,23H,2,5-10,12-14H2/t17-,18+/m0/s1
InChIKeyLZXVESJFXKVIIN-ZWKOTPCHSA-N
MW361.44 g/mol
LogP1.12
Rot. Bonds6

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

(3aS,6aR)-5-[(3-hydroxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 56740983) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3aS,6aR)-5-[(3-hydroxyphenyl)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-hydroxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID56740983
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(3aS,6aR)-5-[(3-hydroxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3cccc(O)c3)C[C@@H]2N1CCCN1CCOCC1
InChIInChI=1S/C19H27N3O4/c23-16-4-1-3-15(11-16)12-21-13-17-18(14-21)26-19(24)22(17)6-2-5-20-7-9-25-10-8-20/h1,3-4,11,17-18,23H,2,5-10,12-14H2/t17-,18+/m0/s1
InChIKeyLZXVESJFXKVIIN-ZWKOTPCHSA-N
XLogP1.12
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(3-hydroxyphenyl)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-hydroxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 56740983) is (3aS,6aR)-5-[(3-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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(Cc3cccc(O)c3)C[C@@H]2N1CCCN1CCOCC1.
What is the InChIKey of (3aS,6aR)-5-[(3-hydroxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is LZXVESJFXKVIIN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H27N3O4/c23-16-4-1-3-15(11-16)12-21-13-17-18(14-21)26-19(24)22(17)6-2-5-20-7-9-25-10-8-20/h1,3-4,11,17-18,23H,2,5-10,12-14H2/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-5-[(3-hydroxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-[(3-hydroxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 361.44 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(3-hydroxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 56740983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).