benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate

C21H23NO4 — CID 154622429

IUPACbenzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESC[C@@H]1CC(OCc2ccccc2)C(C=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-16-12-20(25-14-17-8-4-2-5-9-17)19(13-23)22(16)21(24)26-15-18-10-6-3-7-11-18/h2-11,13,16,19-20H,12,14-15H2,1H3/t16-,19?,20?/m1/s1
InChIKeyWWJCXSJJJUHTAZ-PBPGXSGUSA-N
MW353.42 g/mol
LogP3.57
Rot. Bonds6

About benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate

benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 154622429) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID154622429
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namebenzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESC[C@@H]1CC(OCc2ccccc2)C(C=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-16-12-20(25-14-17-8-4-2-5-9-17)19(13-23)22(16)21(24)26-15-18-10-6-3-7-11-18/h2-11,13,16,19-20H,12,14-15H2,1H3/t16-,19?,20?/m1/s1
InChIKeyWWJCXSJJJUHTAZ-PBPGXSGUSA-N
XLogP3.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 174208737
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
2-(hydroxymethyl)-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 175740726
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
(2R,4S,6R)-4,6-dimethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178202280
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 91406208
benzyl (2S)-2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 57066025
benzyl 2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 54133253
benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 141084489
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate (CID 154622429) is benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate is C[C@@H]1CC(OCc2ccccc2)C(C=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is WWJCXSJJJUHTAZ-PBPGXSGUSA-N. The full InChI is InChI=1S/C21H23NO4/c1-16-12-20(25-14-17-8-4-2-5-9-17)19(13-23)22(16)21(24)26-15-18-10-6-3-7-11-18/h2-11,13,16,19-20H,12,14-15H2,1H3/t16-,19?,20?/m1/s1.
What are the key properties of benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate?
benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 154622429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).