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

C14H21NO6 — CID 135033610

IUPAC[(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H]2[C@H](OC(C)=O)CCN2C[C@@H]1OC(C)=O
InChIInChI=1S/C14H21NO6/c1-8(16)19-7-11-13(21-10(3)18)6-15-5-4-12(14(11)15)20-9(2)17/h11-14H,4-7H2,1-3H3/t11-,12+,13-,14+/m0/s1
InChIKeyVEALVMUEEILFIH-RFQIPJPRSA-N
MW299.32 g/mol
LogP0.12
Rot. Bonds4

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

[(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate (PubChem CID 135033610) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is [(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
PubChem CID135033610
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name[(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H]2[C@H](OC(C)=O)CCN2C[C@@H]1OC(C)=O
InChIInChI=1S/C14H21NO6/c1-8(16)19-7-11-13(21-10(3)18)6-15-5-4-12(14(11)15)20-9(2)17/h11-14H,4-7H2,1-3H3/t11-,12+,13-,14+/m0/s1
InChIKeyVEALVMUEEILFIH-RFQIPJPRSA-N
XLogP0.12
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-Acetylplatynecine
CID 91749425
Procerine
CID 137796490
[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
CID 163191201
Platynecine 7,9-isovalerate diester
CID 148322
1H-Pyrrolizine-1-methoanol, 7-(acetyloxy)hexahydro, acetate (ester), (1S-(1alpha,7alpha,7abeta))-
CID 151555
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl acetate
CID 318513
9-Acetyltrachelanthamidine
CID 13967757
Ipanguline D1
CID 91749437
7-(2-Methylbutylryl)platynecine
CID 91749454
9-(2-Methylbutylryl)platynecine
CID 91749455
CID 91753677
CID 91753677
1-[(1R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]ethyl 2,2-dimethylpropanoate
CID 156117635

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate (CID 135033610) is [(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H]2[C@H](OC(C)=O)CCN2C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate?
The InChIKey is VEALVMUEEILFIH-RFQIPJPRSA-N. The full InChI is InChI=1S/C14H21NO6/c1-8(16)19-7-11-13(21-10(3)18)6-15-5-4-12(14(11)15)20-9(2)17/h11-14H,4-7H2,1-3H3/t11-,12+,13-,14+/m0/s1.
What are the key properties of [(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate?
[(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate has a molecular weight of 299.32 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate is sourced from PubChem (CID 135033610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).