ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate

C22H35NO2 — CID 118368119

IUPACethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
SMILESCCCCCCCCC1CN(Cc2ccccc2)CC1C(=O)OCC
InChIInChI=1S/C22H35NO2/c1-3-5-6-7-8-12-15-20-17-23(16-19-13-10-9-11-14-19)18-21(20)22(24)25-4-2/h9-11,13-14,20-21H,3-8,12,15-18H2,1-2H3
InChIKeyYHFPYKOWNHMNDJ-UHFFFAOYSA-N
MW345.53 g/mol
LogP5.05
Rot. Bonds11

About ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate

ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate (PubChem CID 118368119) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
PubChem CID118368119
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Nameethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
SMILESCCCCCCCCC1CN(Cc2ccccc2)CC1C(=O)OCC
InChIInChI=1S/C22H35NO2/c1-3-5-6-7-8-12-15-20-17-23(16-19-13-10-9-11-14-19)18-21(20)22(24)25-4-2/h9-11,13-14,20-21H,3-8,12,15-18H2,1-2H3
InChIKeyYHFPYKOWNHMNDJ-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate
CID 58266915
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 68912699
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
CID 23248596

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate (CID 118368119) is ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate is CCCCCCCCC1CN(Cc2ccccc2)CC1C(=O)OCC.
What is the InChIKey of ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate?
The InChIKey is YHFPYKOWNHMNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-3-5-6-7-8-12-15-20-17-23(16-19-13-10-9-11-14-19)18-21(20)22(24)25-4-2/h9-11,13-14,20-21H,3-8,12,15-18H2,1-2H3.
What are the key properties of ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate?
ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate has a molecular weight of 345.53 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate is sourced from PubChem (CID 118368119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).