[(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

C13H16N2O5 — CID 3067648

IUPAC[(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESO=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccccc1
InChIInChI=1S/C13H16N2O5/c16-15(17)20-11-8-19-12-10(7-18-13(11)12)14-6-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11-,12+,13+/m0/s1
InChIKeyGYFHYFBZEDHCJE-WUHRBBMRSA-N
MW280.28 g/mol
LogP0.52
Rot. Bonds5

About [(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

[(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 3067648) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID3067648
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESO=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccccc1
InChIInChI=1S/C13H16N2O5/c16-15(17)20-11-8-19-12-10(7-18-13(11)12)14-6-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11-,12+,13+/m0/s1
InChIKeyGYFHYFBZEDHCJE-WUHRBBMRSA-N
XLogP0.52
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(phenylmethyl)amino)-, 5-nitrate, monohydrochloride
CID 3067641
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(3-phenylpropyl)amino)-, 5-nitrate, monohydrochloride
CID 3067643
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(4-phenylbutyl)amino)-, 5-nitrate, monohydrochloride
CID 3067645
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((phenylmethyl)amino)-, 5-nitrate, monohydrochloride
CID 3067647
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((3-phenylpropyl)amino)-, 5-nitrate, monohydrochloride
CID 3067649
D-Glucitol, 1,4:3,6-dianhydro-2-deoxy-2-((4-phenylbutyl)amino)-, 5-nitrate, monohydrochloride
CID 3067661
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(3-hydroxy-1-phenylpropyl)amino]methyl]oxolane-3,4-diol
CID 44585242
[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11884650
(3S,3aR,6S,6aR)-N3,N6-Dibenzylhexahydrofuro[3,2-b]furan-3,6-diamine
CID 68107460
[(3S,3aR,6R,6aS)-6-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium
CID 101850750
[(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067642
[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067644

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The IUPAC name of [(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 3067648) is [(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.
What is the SMILES notation for [(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccccc1.
What is the InChIKey of [(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The InChIKey is GYFHYFBZEDHCJE-WUHRBBMRSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-15(17)20-11-8-19-12-10(7-18-13(11)12)14-6-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11-,12+,13+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 280.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is sourced from PubChem (CID 3067648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).