(3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C16H19NO3 — CID 135013946

IUPAC(3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=C(C)[C@@H](O)[C@]12CCC(=O)N1[C@H](c1ccccc1)OC2
InChIInChI=1S/C16H19NO3/c1-11(2)14(19)16-9-8-13(18)17(16)15(20-10-16)12-6-4-3-5-7-12/h3-7,14-15,19H,1,8-10H2,2H3/t14-,15+,16-/m1/s1
InChIKeyNXKMMFXKWHSQRS-OWCLPIDISA-N
MW273.33 g/mol
LogP2.01
Rot. Bonds3

About (3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 135013946) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID135013946
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=C(C)[C@@H](O)[C@]12CCC(=O)N1[C@H](c1ccccc1)OC2
InChIInChI=1S/C16H19NO3/c1-11(2)14(19)16-9-8-13(18)17(16)15(20-10-16)12-6-4-3-5-7-12/h3-7,14-15,19H,1,8-10H2,2H3/t14-,15+,16-/m1/s1
InChIKeyNXKMMFXKWHSQRS-OWCLPIDISA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolo(2,1-b)oxazol-5-one, 2,3,5,6,7,7a-hexahydro-7a-phenyl-
CID 201901
(3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(1H)-one
CID 395160
(3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one
CID 854037
(3R,7aS)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 44427034
3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 500387
(3S,7AR)-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 1519395
(7Ar)-3-phenyltetrahydropyrrolo[1,2-c][1,3]oxazol-5(3h)-one
CID 13573804
6-Methyl-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5-one
CID 14820581
(3R,6R,7aS)-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15424204
3-[(S)-hydroxy(phenyl)methyl]-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 359368
(3S)-3-methyl-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 359369
(2R,3S)-7a-methyl-2,3-diphenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 370753

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 135013946) is (3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is C=C(C)[C@@H](O)[C@]12CCC(=O)N1[C@H](c1ccccc1)OC2.
What is the InChIKey of (3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is NXKMMFXKWHSQRS-OWCLPIDISA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(2)14(19)16-9-8-13(18)17(16)15(20-10-16)12-6-4-3-5-7-12/h3-7,14-15,19H,1,8-10H2,2H3/t14-,15+,16-/m1/s1.
What are the key properties of (3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 273.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 135013946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).