2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate

C17H29NO4 — CID 6424266

IUPAC2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CCCC1C(=O)OCCCCCCCC
InChIInChI=1S/C17H29NO4/c1-3-5-6-7-8-9-14-21-16(19)15-11-10-12-18(15)17(20)22-13-4-2/h4,15H,2-3,5-14H2,1H3
InChIKeyFYIRHYMVLDRSEO-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.68
Rot. Bonds10

About 2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate

2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate (PubChem CID 6424266) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
PubChem CID6424266
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CCCC1C(=O)OCCCCCCCC
InChIInChI=1S/C17H29NO4/c1-3-5-6-7-8-9-14-21-16(19)15-11-10-12-18(15)17(20)22-13-4-2/h4,15H,2-3,5-14H2,1H3
InChIKeyFYIRHYMVLDRSEO-UHFFFAOYSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate 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

1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837169
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
CID 91725946
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837282
2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724315

Frequently Asked Questions

What is the IUPAC name of 2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate (CID 6424266) is 2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1CCCC1C(=O)OCCCCCCCC.
What is the InChIKey of 2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is FYIRHYMVLDRSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-3-5-6-7-8-9-14-21-16(19)15-11-10-12-18(15)17(20)22-13-4-2/h4,15H,2-3,5-14H2,1H3.
What are the key properties of 2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6424266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).