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

C15H21ClN2O5 — CID 3067649

IUPAC[(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
SMILESCl.O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCCCc1ccccc1
InChIInChI=1S/C15H20N2O5.ClH/c18-17(19)22-13-10-21-14-12(9-20-15(13)14)16-8-4-7-11-5-2-1-3-6-11;/h1-3,5-6,12-16H,4,7-10H2;1H/t12-,13-,14+,15+;/m0./s1
InChIKeyGONIXKRMNJDMIN-FFIJQSHZSA-N
MW344.80 g/mol
LogP1.37
Rot. Bonds7

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

[(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride (PubChem CID 3067649) has the molecular formula C15H21ClN2O5 and a molecular weight of 344.80 g/mol. Its IUPAC name is [(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride.

Molecular Properties

Compound Name[(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
PubChem CID3067649
Molecular FormulaC15H21ClN2O5
Molecular Weight344.80 g/mol
Exact Mass344.11
IUPAC Name[(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
SMILESCl.O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCCCc1ccccc1
InChIInChI=1S/C15H20N2O5.ClH/c18-17(19)22-13-10-21-14-12(9-20-15(13)14)16-8-4-7-11-5-2-1-3-6-11;/h1-3,5-6,12-16H,4,7-10H2;1H/t12-,13-,14+,15+;/m0./s1
InChIKeyGONIXKRMNJDMIN-FFIJQSHZSA-N
XLogP1.37
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The IUPAC name of [(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride (CID 3067649) is [(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-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-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The canonical SMILES for [(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride is Cl.O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCCCc1ccccc1.
What is the InChIKey of [(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The InChIKey is GONIXKRMNJDMIN-FFIJQSHZSA-N. The full InChI is InChI=1S/C15H20N2O5.ClH/c18-17(19)22-13-10-21-14-12(9-20-15(13)14)16-8-4-7-11-5-2-1-3-6-11;/h1-3,5-6,12-16H,4,7-10H2;1H/t12-,13-,14+,15+;/m0./s1.
What are the key properties of [(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
[(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of 1.37, 7 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-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride is sourced from PubChem (CID 3067649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).