benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

C19H26N2O6 — CID 86633043

IUPACbenzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)[C@H]2[C@H]1OC[C@@H]2O
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-17(23)20-13-9-21(15-14(22)11-25-16(13)15)18(24)26-10-12-7-5-4-6-8-12/h4-8,13-16,22H,9-11H2,1-3H3,(H,20,23)/t13-,14-,15+,16-/m0/s1
InChIKeySASXILXKPLEZHV-JONQDZQNSA-N
MW378.43 g/mol
LogP1.66
Rot. Bonds3

About benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 86633043) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID86633043
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Namebenzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)[C@H]2[C@H]1OC[C@@H]2O
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-17(23)20-13-9-21(15-14(22)11-25-16(13)15)18(24)26-10-12-7-5-4-6-8-12/h4-8,13-16,22H,9-11H2,1-3H3,(H,20,23)/t13-,14-,15+,16-/m0/s1
InChIKeySASXILXKPLEZHV-JONQDZQNSA-N
XLogP1.66
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 86633043) is benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)[C@H]2[C@H]1OC[C@@H]2O.
What is the InChIKey of benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is SASXILXKPLEZHV-JONQDZQNSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-19(2,3)27-17(23)20-13-9-21(15-14(22)11-25-16(13)15)18(24)26-10-12-7-5-4-6-8-12/h4-8,13-16,22H,9-11H2,1-3H3,(H,20,23)/t13-,14-,15+,16-/m0/s1.
What are the key properties of benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,3aR,6S,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 86633043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).