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

C19H25NO5 — CID 11013468

IUPACmethyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)ON2CC[C@H](OC3CCCCO3)C12
InChIInChI=1S/C19H25NO5/c1-22-19(21)16-17-14(24-15-9-5-6-12-23-15)10-11-20(17)25-18(16)13-7-3-2-4-8-13/h2-4,7-8,14-18H,5-6,9-12H2,1H3/t14-,15?,16?,17?,18?/m0/s1
InChIKeyZZGGSTUFBWIIHW-NUVRTYOOSA-N
MW347.41 g/mol
LogP2.45
Rot. Bonds4

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

methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (PubChem CID 11013468) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
PubChem CID11013468
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namemethyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)ON2CC[C@H](OC3CCCCO3)C12
InChIInChI=1S/C19H25NO5/c1-22-19(21)16-17-14(24-15-9-5-6-12-23-15)10-11-20(17)25-18(16)13-7-3-2-4-8-13/h2-4,7-8,14-18H,5-6,9-12H2,1H3/t14-,15?,16?,17?,18?/m0/s1
InChIKeyZZGGSTUFBWIIHW-NUVRTYOOSA-N
XLogP2.45
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate with MolForge

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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
(3R,3aR,6R,6aR)-1-benzyl-6-(fluoromethyl)-3-phenyl-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 10806105
(3S,3aS,6S,6aS)-1-benzyl-6-(fluoromethyl)-3-phenyl-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 11759217
methyl (2R,3R,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350321
methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350322
methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 102302174
benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate
CID 10833704
(2R,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
CID 11289244
(2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
CID 11449123
benzyl 2-[(2R,3aR,4R,5R)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate
CID 11794217
ethyl 2-(3a-methyl-2-phenyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-6-yl)-3-oxobutanoate
CID 12249712
methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate
CID 53342016

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The IUPAC name of 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) is methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is COC(=O)C1C(c2ccccc2)ON2CC[C@H](OC3CCCCO3)C12.
What is the InChIKey of methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The InChIKey is ZZGGSTUFBWIIHW-NUVRTYOOSA-N. The full InChI is InChI=1S/C19H25NO5/c1-22-19(21)16-17-14(24-15-9-5-6-12-23-15)10-11-20(17)25-18(16)13-7-3-2-4-8-13/h2-4,7-8,14-18H,5-6,9-12H2,1H3/t14-,15?,16?,17?,18?/m0/s1.
What are the key properties of methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 11013468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).