3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid

C39H46NO7+ — CID 90907905

IUPAC3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid
SMILESCC[N@+]1(O)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1CCC(=O)O
InChIInChI=1S/C39H45NO7/c1-2-40(43)34(23-24-36(41)42)38(46-27-32-19-11-5-12-20-32)39(47-28-33-21-13-6-14-22-33)37(40)35(45-26-31-17-9-4-10-18-31)29-44-25-30-15-7-3-8-16-30/h3-22,34-35,37-39,43H,2,23-29H2,1H3/p+1/t34-,35+,37-,38-,39-,40+/m0/s1
InChIKeyHLZZSZNUYVMIHP-JWQPRNKZSA-O
MW640.80 g/mol
LogP6.80
Rot. Bonds18

About 3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid

3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid (PubChem CID 90907905) has the molecular formula C39H46NO7+ and a molecular weight of 640.80 g/mol. Its IUPAC name is 3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid
PubChem CID90907905
Molecular FormulaC39H46NO7+
Molecular Weight640.80 g/mol
Exact Mass640.33
IUPAC Name3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid
SMILESCC[N@+]1(O)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1CCC(=O)O
InChIInChI=1S/C39H45NO7/c1-2-40(43)34(23-24-36(41)42)38(46-27-32-19-11-5-12-20-32)39(47-28-33-21-13-6-14-22-33)37(40)35(45-26-31-17-9-4-10-18-31)29-44-25-30-15-7-3-8-16-30/h3-22,34-35,37-39,43H,2,23-29H2,1H3/p+1/t34-,35+,37-,38-,39-,40+/m0/s1
InChIKeyHLZZSZNUYVMIHP-JWQPRNKZSA-O
XLogP6.80
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one
CID 11556719
2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 134833117
tert-butyl (2R,3S,4R,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 134972993
tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 135015651
tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 135015652
Methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378
methyl (2S,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018493
methyl (2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018494
(4R)-4-benzyl-3-[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 10887177
ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 25223735
[(2R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]propan-2-yl] acetate
CID 71762840
[(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] acetate
CID 71763056

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid?
The IUPAC name of 3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid (CID 90907905) is 3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid?
The canonical SMILES for 3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid is CC[N@+]1(O)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid?
The InChIKey is HLZZSZNUYVMIHP-JWQPRNKZSA-O. The full InChI is InChI=1S/C39H45NO7/c1-2-40(43)34(23-24-36(41)42)38(46-27-32-19-11-5-12-20-32)39(47-28-33-21-13-6-14-22-33)37(40)35(45-26-31-17-9-4-10-18-31)29-44-25-30-15-7-3-8-16-30/h3-22,34-35,37-39,43H,2,23-29H2,1H3/p+1/t34-,35+,37-,38-,39-,40+/m0/s1.
What are the key properties of 3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid?
3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid has a molecular weight of 640.80 g/mol, XLogP of 6.80, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid is sourced from PubChem (CID 90907905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).