1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid

C20H33NO8 — CID 151020581

IUPAC1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)C1CCN(C(=O)OCCCC)C1(C(=O)O)C(=O)OCCCC
InChIInChI=1S/C20H33NO8/c1-4-7-12-27-16(22)15-10-11-21(19(26)29-14-9-6-3)20(15,17(23)24)18(25)28-13-8-5-2/h15H,4-14H2,1-3H3,(H,23,24)
InChIKeyLXZGMFFMVTXWEG-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.76
Rot. Bonds12

About 1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid

1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 151020581) has the molecular formula C20H33NO8 and a molecular weight of 415.48 g/mol. Its IUPAC name is 1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID151020581
Molecular FormulaC20H33NO8
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC Name1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)C1CCN(C(=O)OCCCC)C1(C(=O)O)C(=O)OCCCC
InChIInChI=1S/C20H33NO8/c1-4-7-12-27-16(22)15-10-11-21(19(26)29-14-9-6-3)20(15,17(23)24)18(25)28-13-8-5-2/h15H,4-14H2,1-3H3,(H,23,24)
InChIKeyLXZGMFFMVTXWEG-UHFFFAOYSA-N
XLogP2.76
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tributyl pyrrolidine-1,2,2-tricarboxylate
CID 141414902
(2R)-1-butoxycarbonylazetidine-2-carboxylic acid
CID 69461964
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid
CID 174605111
1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine
CID 175433785
(2S)-1-butoxycarbonylpyrrolidine-2-carboxylic acid
CID 10976836
2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid
CID 170354774
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
butyl aziridine-1-carboxylate
CID 12641
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate
CID 101310464
(2R)-1-butoxycarbonylpiperidine-2-carboxylic acid
CID 70196600

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid (CID 151020581) is 1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid is CCCCOC(=O)C1CCN(C(=O)OCCCC)C1(C(=O)O)C(=O)OCCCC.
What is the InChIKey of 1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LXZGMFFMVTXWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO8/c1-4-7-12-27-16(22)15-10-11-21(19(26)29-14-9-6-3)20(15,17(23)24)18(25)28-13-8-5-2/h15H,4-14H2,1-3H3,(H,23,24).
What are the key properties of 1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid?
1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 415.48 g/mol, XLogP of 2.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 151020581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).