2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile

C20H29NO4 — CID 11791962

IUPAC2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile
SMILESCOCCOCO[C@@H]1CC[C@H](CC#N)[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C20H29NO4/c1-22-13-14-24-16-25-20-8-7-18(9-11-21)19(20)10-12-23-15-17-5-3-2-4-6-17/h2-6,18-20H,7-10,12-16H2,1H3/t18-,19+,20-/m1/s1
InChIKeyAOHQCCUTJWOHOQ-HSALFYBXSA-N
MW347.45 g/mol
LogP3.54
Rot. Bonds12

About 2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile

2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile (PubChem CID 11791962) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is 2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile
PubChem CID11791962
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile
SMILESCOCCOCO[C@@H]1CC[C@H](CC#N)[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C20H29NO4/c1-22-13-14-24-16-25-20-8-7-18(9-11-21)19(20)10-12-23-15-17-5-3-2-4-6-17/h2-6,18-20H,7-10,12-16H2,1H3/t18-,19+,20-/m1/s1
InChIKeyAOHQCCUTJWOHOQ-HSALFYBXSA-N
XLogP3.54
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane
CID 22088971
[(1R,2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2-phenylmethoxyethyl)cyclopentyl] acetate
CID 11800366
2-(2-methoxyethoxy)ethanol;2-phenylmethoxyethanol
CID 138692115
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine
CID 10429185
4-(2-phenylmethoxyethyl)borinane-1-carbonitrile
CID 142259156
4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate
CID 88976024
2-[2-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[2-(2-phenylmethoxyethoxy)ethoxy]cyclohexyl]oxyethoxy]ethoxymethylbenzene
CID 10941970
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile?
The IUPAC name of 2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile (CID 11791962) is 2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile.
What is the SMILES notation for 2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile?
The canonical SMILES for 2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile is COCCOCO[C@@H]1CC[C@H](CC#N)[C@@H]1CCOCc1ccccc1.
What is the InChIKey of 2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile?
The InChIKey is AOHQCCUTJWOHOQ-HSALFYBXSA-N. The full InChI is InChI=1S/C20H29NO4/c1-22-13-14-24-16-25-20-8-7-18(9-11-21)19(20)10-12-23-15-17-5-3-2-4-6-17/h2-6,18-20H,7-10,12-16H2,1H3/t18-,19+,20-/m1/s1.
What are the key properties of 2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile?
2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile has a molecular weight of 347.45 g/mol, XLogP of 3.54, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile is sourced from PubChem (CID 11791962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).