benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate

C26H27NO3 — CID 46945317

IUPACbenzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate
SMILESCOCC1CC(c2ccccc2)(c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO3/c1-29-19-24-17-26(22-13-7-3-8-14-22,23-15-9-4-10-16-23)20-27(24)25(28)30-18-21-11-5-2-6-12-21/h2-16,24H,17-20H2,1H3
InChIKeyFYCKRZYTTHHAPZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.03
Rot. Bonds6

About benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate

benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate (PubChem CID 46945317) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate
PubChem CID46945317
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Namebenzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate
SMILESCOCC1CC(c2ccccc2)(c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO3/c1-29-19-24-17-26(22-13-7-3-8-14-22,23-15-9-4-10-16-23)20-27(24)25(28)30-18-21-11-5-2-6-12-21/h2-16,24H,17-20H2,1H3
InChIKeyFYCKRZYTTHHAPZ-UHFFFAOYSA-N
XLogP5.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-(methoxymethyl)piperazine-1-carboxylate
CID 141396583
benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 20723868
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
(2S)-4-hydroxy-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 12941212
2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate
CID 57337376
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate (CID 46945317) is benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate is COCC1CC(c2ccccc2)(c2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate?
The InChIKey is FYCKRZYTTHHAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-29-19-24-17-26(22-13-7-3-8-14-22,23-15-9-4-10-16-23)20-27(24)25(28)30-18-21-11-5-2-6-12-21/h2-16,24H,17-20H2,1H3.
What are the key properties of benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate?
benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 46945317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).