[(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride

C14H19ClN2O5 — CID 3067641

IUPAC[(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
SMILESCN(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].Cl
InChIInChI=1S/C14H18N2O5.ClH/c1-15(7-10-5-3-2-4-6-10)11-8-19-14-12(21-16(17)18)9-20-13(11)14;/h2-6,11-14H,7-9H2,1H3;1H/t11-,12-,13+,14+;/m0./s1
InChIKeyAJLOGBFMAZZDAG-VMMWHKSHSA-N
MW330.77 g/mol
LogP1.28
Rot. Bonds5

About [(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride

[(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride (PubChem CID 3067641) has the molecular formula C14H19ClN2O5 and a molecular weight of 330.77 g/mol. Its IUPAC name is [(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride.

Molecular Properties

Compound Name[(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
PubChem CID3067641
Molecular FormulaC14H19ClN2O5
Molecular Weight330.77 g/mol
Exact Mass330.10
IUPAC Name[(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
SMILESCN(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].Cl
InChIInChI=1S/C14H18N2O5.ClH/c1-15(7-10-5-3-2-4-6-10)11-8-19-14-12(21-16(17)18)9-20-13(11)14;/h2-6,11-14H,7-9H2,1H3;1H/t11-,12-,13+,14+;/m0./s1
InChIKeyAJLOGBFMAZZDAG-VMMWHKSHSA-N
XLogP1.28
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 51.28
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The IUPAC name of [(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride (CID 3067641) is [(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride.
What is the SMILES notation for [(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The canonical SMILES for [(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride is CN(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].Cl.
What is the InChIKey of [(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The InChIKey is AJLOGBFMAZZDAG-VMMWHKSHSA-N. The full InChI is InChI=1S/C14H18N2O5.ClH/c1-15(7-10-5-3-2-4-6-10)11-8-19-14-12(21-16(17)18)9-20-13(11)14;/h2-6,11-14H,7-9H2,1H3;1H/t11-,12-,13+,14+;/m0./s1.
What are the key properties of [(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
[(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride has a molecular weight of 330.77 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride is sourced from PubChem (CID 3067641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).