tributyl pyrrolidine-1,2,2-tricarboxylate

C19H33NO6 — CID 141414902

IUPACtributyl pyrrolidine-1,2,2-tricarboxylate
SMILESCCCCOC(=O)N1CCCC1(C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C19H33NO6/c1-4-7-13-24-16(21)19(17(22)25-14-8-5-2)11-10-12-20(19)18(23)26-15-9-6-3/h4-15H2,1-3H3
InChIKeyZUDWPEBCYZKWFB-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.44
Rot. Bonds11

About tributyl pyrrolidine-1,2,2-tricarboxylate

tributyl pyrrolidine-1,2,2-tricarboxylate (PubChem CID 141414902) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is tributyl pyrrolidine-1,2,2-tricarboxylate.

Molecular Properties

Compound Nametributyl pyrrolidine-1,2,2-tricarboxylate
PubChem CID141414902
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Nametributyl pyrrolidine-1,2,2-tricarboxylate
SMILESCCCCOC(=O)N1CCCC1(C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C19H33NO6/c1-4-7-13-24-16(21)19(17(22)25-14-8-5-2)11-10-12-20(19)18(23)26-15-9-6-3/h4-15H2,1-3H3
InChIKeyZUDWPEBCYZKWFB-UHFFFAOYSA-N
XLogP3.44
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butyl aziridine-1-carboxylate
CID 12641
butyl 3-methylazetidine-3-carboxylate
CID 174909685
butyl 1-(2-aminoethylsulfanylcarbonyl)-2-hydroxypyrrolidine-2-carboxylate
CID 57231293
butyl 1,7-diazaspiro[3.4]octane-1-carboxylate
CID 150998309
1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 151020581
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 176639183
butyl 3-methylpyrrolidine-3-carboxylate
CID 63145158
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220
dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 166769769

Frequently Asked Questions

What is the IUPAC name of tributyl pyrrolidine-1,2,2-tricarboxylate?
The IUPAC name of tributyl pyrrolidine-1,2,2-tricarboxylate (CID 141414902) is tributyl pyrrolidine-1,2,2-tricarboxylate.
What is the SMILES notation for tributyl pyrrolidine-1,2,2-tricarboxylate?
The canonical SMILES for tributyl pyrrolidine-1,2,2-tricarboxylate is CCCCOC(=O)N1CCCC1(C(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of tributyl pyrrolidine-1,2,2-tricarboxylate?
The InChIKey is ZUDWPEBCYZKWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO6/c1-4-7-13-24-16(21)19(17(22)25-14-8-5-2)11-10-12-20(19)18(23)26-15-9-6-3/h4-15H2,1-3H3.
What are the key properties of tributyl pyrrolidine-1,2,2-tricarboxylate?
tributyl pyrrolidine-1,2,2-tricarboxylate has a molecular weight of 371.47 g/mol, XLogP of 3.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl pyrrolidine-1,2,2-tricarboxylate is sourced from PubChem (CID 141414902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).