1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate

C22H41NO4 — CID 6424636

IUPAC1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCCCC
InChIInChI=1S/C22H41NO4/c1-3-5-7-8-9-10-11-12-13-14-19-26-21(24)20-16-15-17-23(20)22(25)27-18-6-4-2/h20H,3-19H2,1-2H3
InChIKeyUNWDESMOIJYASY-UHFFFAOYSA-N
MW383.57 g/mol
LogP5.85
Rot. Bonds15

About 1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate

1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate (PubChem CID 6424636) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is 1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
PubChem CID6424636
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Name1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCCCC
InChIInChI=1S/C22H41NO4/c1-3-5-7-8-9-10-11-12-13-14-19-26-21(24)20-16-15-17-23(20)22(25)27-18-6-4-2/h20H,3-19H2,1-2H3
InChIKeyUNWDESMOIJYASY-UHFFFAOYSA-N
XLogP5.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-butyl 2-O-dodecyl 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-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
CID 91725946
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266
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
pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 91726883
2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724315
1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate
CID 91724316

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate (CID 6424636) is 1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate is CCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is UNWDESMOIJYASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-3-5-7-8-9-10-11-12-13-14-19-26-21(24)20-16-15-17-23(20)22(25)27-18-6-4-2/h20H,3-19H2,1-2H3.
What are the key properties of 1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate?
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 383.57 g/mol, XLogP of 5.85, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6424636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).