[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate

C21H22N2O6 — CID 45487253

IUPAC[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate
SMILESNc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O6/c22-15-8-6-14(7-9-15)20(24)28-16-11-26-19-17(12-27-18(16)19)29-21(25)23-10-13-4-2-1-3-5-13/h1-9,16-19H,10-12,22H2,(H,23,25)/t16-,17+,18-,19-/m1/s1
InChIKeyNTWRXNFIJQOCKA-FCGDIQPGSA-N
MW398.42 g/mol
LogP1.89
Rot. Bonds5

About [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate

[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate (PubChem CID 45487253) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate
PubChem CID45487253
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate
SMILESNc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O6/c22-15-8-6-14(7-9-15)20(24)28-16-11-26-19-17(12-27-18(16)19)29-21(25)23-10-13-4-2-1-3-5-13/h1-9,16-19H,10-12,22H2,(H,23,25)/t16-,17+,18-,19-/m1/s1
InChIKeyNTWRXNFIJQOCKA-FCGDIQPGSA-N
XLogP1.89
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate?
The IUPAC name of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate (CID 45487253) is [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate?
The canonical SMILES for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate is Nc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)cc1.
What is the InChIKey of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate?
The InChIKey is NTWRXNFIJQOCKA-FCGDIQPGSA-N. The full InChI is InChI=1S/C21H22N2O6/c22-15-8-6-14(7-9-15)20(24)28-16-11-26-19-17(12-27-18(16)19)29-21(25)23-10-13-4-2-1-3-5-13/h1-9,16-19H,10-12,22H2,(H,23,25)/t16-,17+,18-,19-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate?
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate has a molecular weight of 398.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate is sourced from PubChem (CID 45487253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).