1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone

C35H45NO9 — CID 22407315

IUPAC1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone
SMILESCOCCOCCOCCOCC(=O)N1CC(O)CC1C(OC)(OC)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H45NO9/c1-39-19-20-42-21-22-43-23-24-44-27-33(38)36-26-31(37)25-32(36)35(40-2,41-3)45-34(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,31-32,37H,19-27H2,1-3H3
InChIKeyWUZHCJQMABRLPB-UHFFFAOYSA-N
MW623.74 g/mol
LogP3.60
Rot. Bonds19

About 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone

1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone (PubChem CID 22407315) has the molecular formula C35H45NO9 and a molecular weight of 623.74 g/mol. Its IUPAC name is 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone.

Molecular Properties

Compound Name1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone
PubChem CID22407315
Molecular FormulaC35H45NO9
Molecular Weight623.74 g/mol
Exact Mass623.31
IUPAC Name1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone
SMILESCOCCOCCOCCOCC(=O)N1CC(O)CC1C(OC)(OC)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H45NO9/c1-39-19-20-42-21-22-43-23-24-44-27-33(38)36-26-31(37)25-32(36)35(40-2,41-3)45-34(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,31-32,37H,19-27H2,1-3H3
InChIKeyWUZHCJQMABRLPB-UHFFFAOYSA-N
XLogP3.60
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.74
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-Benzhydryloxy-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 38376507
1-[2-[Dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 54522464
(2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide
CID 11353302
tert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 134973091
1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 134991125
Benzyl 4-(2-ethoxy-2-oxoethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 177856932
benzyl (2R)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate
CID 178341795
2-benzhydryloxy-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 154745411
benzyl (2R,3S,4R)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 377721
Benzyl 3,4-dibenzyloxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 495563
benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 10623302
tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate
CID 10929775

Frequently Asked Questions

What is the IUPAC name of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone?
The IUPAC name of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone (CID 22407315) is 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone.
What is the SMILES notation for 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone?
The canonical SMILES for 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone is COCCOCCOCCOCC(=O)N1CC(O)CC1C(OC)(OC)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone?
The InChIKey is WUZHCJQMABRLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO9/c1-39-19-20-42-21-22-43-23-24-44-27-33(38)36-26-31(37)25-32(36)35(40-2,41-3)45-34(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,31-32,37H,19-27H2,1-3H3.
What are the key properties of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone?
1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone has a molecular weight of 623.74 g/mol, XLogP of 3.60, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone is sourced from PubChem (CID 22407315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).