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

C16H21NO3 — CID 135014046

IUPAC(3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)C(O)[C@]12CCC(=O)N1[C@H](c1ccccc1)OC2
InChIInChI=1S/C16H21NO3/c1-11(2)14(19)16-9-8-13(18)17(16)15(20-10-16)12-6-4-3-5-7-12/h3-7,11,14-15,19H,8-10H2,1-2H3/t14?,15-,16+/m0/s1
InChIKeyWPPODMVYQXTCOO-MERJSTESSA-N
MW275.35 g/mol
LogP2.09
Rot. Bonds3

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

(3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 135014046) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID135014046
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)C(O)[C@]12CCC(=O)N1[C@H](c1ccccc1)OC2
InChIInChI=1S/C16H21NO3/c1-11(2)14(19)16-9-8-13(18)17(16)15(20-10-16)12-6-4-3-5-7-12/h3-7,11,14-15,19H,8-10H2,1-2H3/t14?,15-,16+/m0/s1
InChIKeyWPPODMVYQXTCOO-MERJSTESSA-N
XLogP2.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 135014046) is (3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)C(O)[C@]12CCC(=O)N1[C@H](c1ccccc1)OC2.
What is the InChIKey of (3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is WPPODMVYQXTCOO-MERJSTESSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(2)14(19)16-9-8-13(18)17(16)15(20-10-16)12-6-4-3-5-7-12/h3-7,11,14-15,19H,8-10H2,1-2H3/t14?,15-,16+/m0/s1.
What are the key properties of (3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 275.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 135014046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).