(2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid

C20H35N4O4+ — CID 102160316

IUPAC(2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid
SMILESCCCCc1c[n+](CCCC)nn1CCCCC(=O)O[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C20H34N4O4/c1-3-5-9-16-15-23(11-6-4-2)22-24(16)12-8-7-10-19(25)28-17-13-18(20(26)27)21-14-17/h15,17-18,21H,3-14H2,1-2H3/p+1/t17-,18+/m1/s1
InChIKeyGOTLTNSWDOCXQW-MSOLQXFVSA-O
MW395.52 g/mol
LogP1.84
Rot. Bonds13

About (2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid (PubChem CID 102160316) has the molecular formula C20H35N4O4+ and a molecular weight of 395.52 g/mol. Its IUPAC name is (2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid
PubChem CID102160316
Molecular FormulaC20H35N4O4+
Molecular Weight395.52 g/mol
Exact Mass395.27
IUPAC Name(2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid
SMILESCCCCc1c[n+](CCCC)nn1CCCCC(=O)O[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C20H34N4O4/c1-3-5-9-16-15-23(11-6-4-2)22-24(16)12-8-7-10-19(25)28-17-13-18(20(26)27)21-14-17/h15,17-18,21H,3-14H2,1-2H3/p+1/t17-,18+/m1/s1
InChIKeyGOTLTNSWDOCXQW-MSOLQXFVSA-O
XLogP1.84
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid (CID 102160316) is (2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid is CCCCc1c[n+](CCCC)nn1CCCCC(=O)O[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid?
The InChIKey is GOTLTNSWDOCXQW-MSOLQXFVSA-O. The full InChI is InChI=1S/C20H34N4O4/c1-3-5-9-16-15-23(11-6-4-2)22-24(16)12-8-7-10-19(25)28-17-13-18(20(26)27)21-14-17/h15,17-18,21H,3-14H2,1-2H3/p+1/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid has a molecular weight of 395.52 g/mol, XLogP of 1.84, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[5-(3,5-dibutyltriazol-3-ium-1-yl)pentanoyloxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102160316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).