(3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one

C19H25NO3 — CID 91219990

IUPAC(3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCCCCCC[C@]12OC[C@H](c3ccccc3)N1C(=O)C=C2OC
InChIInChI=1S/C19H25NO3/c1-3-4-5-9-12-19-17(22-2)13-18(21)20(19)16(14-23-19)15-10-7-6-8-11-15/h6-8,10-11,13,16H,3-5,9,12,14H2,1-2H3/t16-,19-/m1/s1
InChIKeyVATKYQCANZARFD-VQIMIIECSA-N
MW315.41 g/mol
LogP3.80
Rot. Bonds7

About (3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one

(3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 91219990) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID91219990
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCCCCCC[C@]12OC[C@H](c3ccccc3)N1C(=O)C=C2OC
InChIInChI=1S/C19H25NO3/c1-3-4-5-9-12-19-17(22-2)13-18(21)20(19)16(14-23-19)15-10-7-6-8-11-15/h6-8,10-11,13,16H,3-5,9,12,14H2,1-2H3/t16-,19-/m1/s1
InChIKeyVATKYQCANZARFD-VQIMIIECSA-N
XLogP3.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S-cis)-(+)-2,3-Dihydro-7a-methyl-3-phenylpyrrolo[2,1-b]oxazol-5(7aH)-one
CID 7157228
(4R)-3-[(E,5S)-5-methyloct-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 11278022
(4R)-3-[(E)-3-methylpent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101113986
(3R,7aS)-3-phenyl-1,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 10998049
(3s,7Ar)-3-phenyl-1,7a-dihydro-pyrrolo[1,2-c]oxazol-5-one
CID 11469727
ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate
CID 14644079
(3S)-7-methyl-3-phenyl-3,8a-dihydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazin-5-one
CID 370795
1-fluorobutyl (4S,5R)-5-ethenyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 69571694
(3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 165179470
(1S,7aR)-7-methoxy-6-methyl-1-phenylspiro[1,7a-dihydropyrrolo[1,2-c][1,3]oxazole-3,4'-cyclohexa-2,5-diene]-1',5-dione
CID 155811869
(3S,7aS)-3,7a-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 9993644
(3S,7aR)-7a-butyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10400237

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 91219990) is (3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one is CCCCCC[C@]12OC[C@H](c3ccccc3)N1C(=O)C=C2OC.
What is the InChIKey of (3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is VATKYQCANZARFD-VQIMIIECSA-N. The full InChI is InChI=1S/C19H25NO3/c1-3-4-5-9-12-19-17(22-2)13-18(21)20(19)16(14-23-19)15-10-7-6-8-11-15/h6-8,10-11,13,16H,3-5,9,12,14H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of (3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 315.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-7a-hexyl-7-methoxy-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 91219990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).