methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

C19H25NO6 — CID 10522722

IUPACmethyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)[C@@H]1CCN2C[C@@H](OC(=O)CCc3ccc(O)c(OC)c3)C[C@H]12
InChIInChI=1S/C19H25NO6/c1-24-17-9-12(3-5-16(17)21)4-6-18(22)26-13-10-15-14(19(23)25-2)7-8-20(15)11-13/h3,5,9,13-15,21H,4,6-8,10-11H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyGHHWIUJHEXDOEU-RRFJBIMHSA-N
MW363.41 g/mol
LogP1.51
Rot. Bonds6

About methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate (PubChem CID 10522722) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
PubChem CID10522722
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namemethyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)[C@@H]1CCN2C[C@@H](OC(=O)CCc3ccc(O)c(OC)c3)C[C@H]12
InChIInChI=1S/C19H25NO6/c1-24-17-9-12(3-5-16(17)21)4-6-18(22)26-13-10-15-14(19(23)25-2)7-8-20(15)11-13/h3,5,9,13-15,21H,4,6-8,10-11H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyGHHWIUJHEXDOEU-RRFJBIMHSA-N
XLogP1.51
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate (CID 10522722) is methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate is COC(=O)[C@@H]1CCN2C[C@@H](OC(=O)CCc3ccc(O)c(OC)c3)C[C@H]12.
What is the InChIKey of methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is GHHWIUJHEXDOEU-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H25NO6/c1-24-17-9-12(3-5-16(17)21)4-6-18(22)26-13-10-15-14(19(23)25-2)7-8-20(15)11-13/h3,5,9,13-15,21H,4,6-8,10-11H2,1-2H3/t13-,14+,15+/m0/s1.
What are the key properties of methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 10522722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).