(5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one

C22H27NO3 — CID 57030473

IUPAC(5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one
SMILESCCOCCOC[C@@H]1CCC(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-2-25-15-16-26-17-20-13-14-21(24)23(20)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,22H,2,13-17H2,1H3/t20-/m0/s1
InChIKeyNHDJXBCBVWFMEN-FQEVSTJZSA-N
MW353.46 g/mol
LogP3.82
Rot. Bonds9

About (5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one

(5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one (PubChem CID 57030473) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one
PubChem CID57030473
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one
SMILESCCOCCOC[C@@H]1CCC(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-2-25-15-16-26-17-20-13-14-21(24)23(20)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,22H,2,13-17H2,1H3/t20-/m0/s1
InChIKeyNHDJXBCBVWFMEN-FQEVSTJZSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-Benzhydrylpiperazin-1-yl)-(oxolan-2-yl)methanone
CID 3860526
N-(diphenylmethyl)oxolane-2-carboxamide
CID 3155117
methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate
CID 14630708
Ethyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 563064
(5S)-1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 11070292
methyl (2S)-1-(1,2-diphenylethyl)pyrrolidine-2-carboxylate
CID 102263792
(4-benzhydrylpiperazin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 1358740
1-(2,5-Dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one
CID 122138238
1-[(1R,2S)-2-cyclohexyl-1-(4-fluorophenyl)-2-methoxyethyl]pyrrolidin-2-one
CID 59552123
1-[(1S,2R)-2-cyclohexyl-1-(4-fluorophenyl)-2-methoxyethyl]pyrrolidin-2-one
CID 59552137
1-(4-Fluoro-benzyl)-5-oxo-pyrrolidine-2-carboxylic Acid Ethyl Ester
CID 69956171
1-[(2S)-2-cyclohexyl-1-(4-fluorophenyl)-2-methoxyethyl]pyrrolidin-2-one
CID 70836720

Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one (CID 57030473) is (5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one is CCOCCOC[C@@H]1CCC(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one?
The InChIKey is NHDJXBCBVWFMEN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-25-15-16-26-17-20-13-14-21(24)23(20)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,22H,2,13-17H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one?
(5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one has a molecular weight of 353.46 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzhydryl-5-(2-ethoxyethoxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 57030473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).