[(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate

C18H30N2O6 — CID 165430162

IUPAC[(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
SMILESCCN(CC)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)CC(C)N21
InChIInChI=1S/C18H30N2O6/c1-7-19(8-2)18-17(26-13(6)23)16(25-12(5)22)15-14(24-11(4)21)9-10(3)20(15)18/h10,14-18H,7-9H2,1-6H3/t10?,14-,15+,16+,17-,18-/m0/s1
InChIKeyHZAINNKOKMOIMP-YABRYVHUSA-N
MW370.45 g/mol
LogP0.93
Rot. Bonds6

About [(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate

[(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate (PubChem CID 165430162) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
PubChem CID165430162
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Name[(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
SMILESCCN(CC)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)CC(C)N21
InChIInChI=1S/C18H30N2O6/c1-7-19(8-2)18-17(26-13(6)23)16(25-12(5)22)15-14(24-11(4)21)9-10(3)20(15)18/h10,14-18H,7-9H2,1-6H3/t10?,14-,15+,16+,17-,18-/m0/s1
InChIKeyHZAINNKOKMOIMP-YABRYVHUSA-N
XLogP0.93
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
The IUPAC name of [(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate (CID 165430162) is [(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate.
What is the SMILES notation for [(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
The canonical SMILES for [(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate is CCN(CC)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)CC(C)N21.
What is the InChIKey of [(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
The InChIKey is HZAINNKOKMOIMP-YABRYVHUSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-7-19(8-2)18-17(26-13(6)23)16(25-12(5)22)15-14(24-11(4)21)9-10(3)20(15)18/h10,14-18H,7-9H2,1-6H3/t10?,14-,15+,16+,17-,18-/m0/s1.
What are the key properties of [(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
[(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate has a molecular weight of 370.45 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7R,8R)-6,7-diacetyloxy-5-(diethylamino)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate is sourced from PubChem (CID 165430162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).