benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate

C20H28N2O5 — CID 67490817

IUPACbenzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]12COCC[C@@H]1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C20H28N2O5/c1-19(2,3)27-17(23)21-20-13-22(11-16(20)9-10-25-14-20)18(24)26-12-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,21,23)/t16-,20+/m1/s1
InChIKeySJSODQQFULMMML-UZLBHIALSA-N
MW376.45 g/mol
LogP2.94
Rot. Bonds3

About benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate

benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate (PubChem CID 67490817) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate
PubChem CID67490817
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Namebenzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]12COCC[C@@H]1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C20H28N2O5/c1-19(2,3)27-17(23)21-20-13-22(11-16(20)9-10-25-14-20)18(24)26-12-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,21,23)/t16-,20+/m1/s1
InChIKeySJSODQQFULMMML-UZLBHIALSA-N
XLogP2.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate with MolForge

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Related Compounds

benzyl (3aS,6R,6aR)-6-fluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 67490904
benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 67490967
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155622735
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 142751835
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
2-O-benzyl 5-O-tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-2,5-dicarboxylate
CID 121226000
tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 90406229
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate (CID 67490817) is benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N[C@@]12COCC[C@@H]1CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate?
The InChIKey is SJSODQQFULMMML-UZLBHIALSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-19(2,3)27-17(23)21-20-13-22(11-16(20)9-10-25-14-20)18(24)26-12-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,21,23)/t16-,20+/m1/s1.
What are the key properties of benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate?
benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 67490817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).