1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate

C18H29NO6 — CID 163026901

IUPAC1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate
SMILESCOC(=O)C[C@@](OC(C)=O)(C(=O)OC[C@H]1CCN2CCC[C@H]12)C(C)C
InChIInChI=1S/C18H29NO6/c1-12(2)18(25-13(3)20,10-16(21)23-4)17(22)24-11-14-7-9-19-8-5-6-15(14)19/h12,14-15H,5-11H2,1-4H3/t14-,15-,18+/m1/s1
InChIKeyGVGQSWNPUJRFFZ-RKVPGOIHSA-N
MW355.43 g/mol
LogP1.53
Rot. Bonds7

About 1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate

1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate (PubChem CID 163026901) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate.

Molecular Properties

Compound Name1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate
PubChem CID163026901
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate
SMILESCOC(=O)C[C@@](OC(C)=O)(C(=O)OC[C@H]1CCN2CCC[C@H]12)C(C)C
InChIInChI=1S/C18H29NO6/c1-12(2)18(25-13(3)20,10-16(21)23-4)17(22)24-11-14-7-9-19-8-5-6-15(14)19/h12,14-15H,5-11H2,1-4H3/t14-,15-,18+/m1/s1
InChIKeyGVGQSWNPUJRFFZ-RKVPGOIHSA-N
XLogP1.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate?
The IUPAC name of 1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate (CID 163026901) is 1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate.
What is the SMILES notation for 1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate?
The canonical SMILES for 1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate is COC(=O)C[C@@](OC(C)=O)(C(=O)OC[C@H]1CCN2CCC[C@H]12)C(C)C.
What is the InChIKey of 1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate?
The InChIKey is GVGQSWNPUJRFFZ-RKVPGOIHSA-N. The full InChI is InChI=1S/C18H29NO6/c1-12(2)18(25-13(3)20,10-16(21)23-4)17(22)24-11-14-7-9-19-8-5-6-15(14)19/h12,14-15H,5-11H2,1-4H3/t14-,15-,18+/m1/s1.
What are the key properties of 1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate?
1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate has a molecular weight of 355.43 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate is sourced from PubChem (CID 163026901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).