(2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole

C17H23NO3 — CID 11449123

IUPAC(2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
SMILESc1ccc([C@@H]2C[C@@H]3[C@@H](OC4CCCCO4)CCN3O2)cc1
InChIInChI=1S/C17H23NO3/c1-2-6-13(7-3-1)16-12-14-15(9-10-18(14)21-16)20-17-8-4-5-11-19-17/h1-3,6-7,14-17H,4-5,8-12H2/t14-,15+,16+,17?/m1/s1
InChIKeyQAFMBCDKNDULHO-WTYVYLTKSA-N
MW289.37 g/mol
LogP3.05
Rot. Bonds3

About (2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole

(2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole (PubChem CID 11449123) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole.

Molecular Properties

Compound Name(2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
PubChem CID11449123
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
SMILESc1ccc([C@@H]2C[C@@H]3[C@@H](OC4CCCCO4)CCN3O2)cc1
InChIInChI=1S/C17H23NO3/c1-2-6-13(7-3-1)16-12-14-15(9-10-18(14)21-16)20-17-8-4-5-11-19-17/h1-3,6-7,14-17H,4-5,8-12H2/t14-,15+,16+,17?/m1/s1
InChIKeyQAFMBCDKNDULHO-WTYVYLTKSA-N
XLogP3.05
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
CID 102008825
(2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane
CID 87295900
(3aR,4R,5R)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]
CID 10665634
(3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]
CID 10736661
(3aR,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]
CID 10736662
(3aS,4R,5R)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]
CID 10831767
methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 11013468
(2R,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
CID 11289244
(1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane
CID 11459657
(3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
CID 15429872
CID 23244032
CID 23244032
(1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane
CID 101145772

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole?
The IUPAC name of (2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole (CID 11449123) is (2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole.
What is the SMILES notation for (2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole?
The canonical SMILES for (2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole is c1ccc([C@@H]2C[C@@H]3[C@@H](OC4CCCCO4)CCN3O2)cc1.
What is the InChIKey of (2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole?
The InChIKey is QAFMBCDKNDULHO-WTYVYLTKSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-6-13(7-3-1)16-12-14-15(9-10-18(14)21-16)20-17-8-4-5-11-19-17/h1-3,6-7,14-17H,4-5,8-12H2/t14-,15+,16+,17?/m1/s1.
What are the key properties of (2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole?
(2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole has a molecular weight of 289.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole is sourced from PubChem (CID 11449123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).