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

C20H27NO5 — CID 162963111

IUPAC1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate
SMILESCOC(=O)C[C@@](O)(Cc1ccccc1)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/t16-,17-,20-/m0/s1
InChIKeyDGURJYWVIFRGSZ-ZWOKBUDYSA-N
MW361.44 g/mol
LogP1.55
Rot. Bonds7

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

1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate (PubChem CID 162963111) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate
PubChem CID162963111
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate
SMILESCOC(=O)C[C@@](O)(Cc1ccccc1)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/t16-,17-,20-/m0/s1
InChIKeyDGURJYWVIFRGSZ-ZWOKBUDYSA-N
XLogP1.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate?
The IUPAC name of 1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate (CID 162963111) is 1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate.
What is the SMILES notation for 1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate?
The canonical SMILES for 1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate is COC(=O)C[C@@](O)(Cc1ccccc1)C(=O)OC[C@@H]1CCN2CCC[C@@H]12.
What is the InChIKey of 1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate?
The InChIKey is DGURJYWVIFRGSZ-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/t16-,17-,20-/m0/s1.
What are the key properties of 1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate?
1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate has a molecular weight of 361.44 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate is sourced from PubChem (CID 162963111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).