benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate

C19H23NO4 — CID 102174899

IUPACbenzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate
SMILESO=C1C[C@H]2C[C@]3(CCCN3C(=O)OCc3ccccc3)CC[C@@H]2O1
InChIInChI=1S/C19H23NO4/c21-17-11-15-12-19(9-7-16(15)24-17)8-4-10-20(19)18(22)23-13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2/t15-,16-,19-/m0/s1
InChIKeyQMGIBFMCCGVMOH-BXWFABGCSA-N
MW329.40 g/mol
LogP3.27
Rot. Bonds2

About benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate

benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate (PubChem CID 102174899) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate
PubChem CID102174899
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namebenzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate
SMILESO=C1C[C@H]2C[C@]3(CCCN3C(=O)OCc3ccccc3)CC[C@@H]2O1
InChIInChI=1S/C19H23NO4/c21-17-11-15-12-19(9-7-16(15)24-17)8-4-10-20(19)18(22)23-13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2/t15-,16-,19-/m0/s1
InChIKeyQMGIBFMCCGVMOH-BXWFABGCSA-N
XLogP3.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate with MolForge

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Related Compounds

benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate
CID 102174896
benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate
CID 102174897
benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
CID 10940892
benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
CID 11734586
(2R)-2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid
CID 18611825
1-O-benzyl 2-O-butan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 23074757
1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 23074794
benzyl (4S,5S)-5-[(2R)-2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 53841830
benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate
CID 57184074
benzyl (4S,5R)-2,2,5-trimethyl-4-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate
CID 67065434
2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid
CID 154413304
benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 154413305

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate?
The IUPAC name of benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate (CID 102174899) is benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate is O=C1C[C@H]2C[C@]3(CCCN3C(=O)OCc3ccccc3)CC[C@@H]2O1.
What is the InChIKey of benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate?
The InChIKey is QMGIBFMCCGVMOH-BXWFABGCSA-N. The full InChI is InChI=1S/C19H23NO4/c21-17-11-15-12-19(9-7-16(15)24-17)8-4-10-20(19)18(22)23-13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2/t15-,16-,19-/m0/s1.
What are the key properties of benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate?
benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,5S,7aS)-2-oxospiro[3,3a,4,6,7,7a-hexahydro-1-benzofuran-5,2'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 102174899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).