methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C14H17NO4 — CID 135039798

IUPACmethyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CCC(O)N1[C@H](c1ccccc1)OC2
InChIInChI=1S/C14H17NO4/c1-18-13(17)14-8-7-11(16)15(14)12(19-9-14)10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11?,12-,14+/m0/s1
InChIKeyQYNBYFRHFKVTNH-VBVNFKHJSA-N
MW263.29 g/mol
LogP1.04
Rot. Bonds2

About methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 135039798) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID135039798
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CCC(O)N1[C@H](c1ccccc1)OC2
InChIInChI=1S/C14H17NO4/c1-18-13(17)14-8-7-11(16)15(14)12(19-9-14)10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11?,12-,14+/m0/s1
InChIKeyQYNBYFRHFKVTNH-VBVNFKHJSA-N
XLogP1.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
ethyl (3R,6R,7R,7aR)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 12995489
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(2S,4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-oxazolidin-4-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
CID 24813701
methyl (3S,7aR)-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 45103418
methyl (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 134833544
(3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 135013647
1H,3H-Pyrrolo[1,2-c]oxazole-6-carboxylic acid, tetrahydro-5-oxo-3-phenyl-, methyl ester, (3S,7aR)-
CID 139255334
Ethyl 5-oxo-3-phenyltetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 500385
n-Cbz-2-(hydroxypropyl)proline tert-butyl ester
CID 20598817
[(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate
CID 20599323
[1-(7-Hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-2-methylpropyl] acetate
CID 22600070
Methyl 1-Cbz-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate
CID 54308786

Frequently Asked Questions

What is the IUPAC name of methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 135039798) is methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@]12CCC(O)N1[C@H](c1ccccc1)OC2.
What is the InChIKey of methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is QYNBYFRHFKVTNH-VBVNFKHJSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-13(17)14-8-7-11(16)15(14)12(19-9-14)10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11?,12-,14+/m0/s1.
What are the key properties of methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 135039798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).