(2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid

C21H39N4O3+ — CID 134834134

IUPAC(2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCC[n+]1cc(CO[C@H]2CN[C@H](C(=O)O)C2)n(C)n1
InChIInChI=1S/C21H38N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-25-16-18(24(2)23-25)17-28-19-14-20(21(26)27)22-15-19/h16,19-20,22H,3-15,17H2,1-2H3/p+1/t19-,20+/m1/s1
InChIKeyXVBJPHFCJOOOOS-UXHICEINSA-O
MW395.57 g/mol
LogP2.96
Rot. Bonds15

About (2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 134834134) has the molecular formula C21H39N4O3+ and a molecular weight of 395.57 g/mol. Its IUPAC name is (2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid
PubChem CID134834134
Molecular FormulaC21H39N4O3+
Molecular Weight395.57 g/mol
Exact Mass395.30
IUPAC Name(2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCC[n+]1cc(CO[C@H]2CN[C@H](C(=O)O)C2)n(C)n1
InChIInChI=1S/C21H38N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-25-16-18(24(2)23-25)17-28-19-14-20(21(26)27)22-15-19/h16,19-20,22H,3-15,17H2,1-2H3/p+1/t19-,20+/m1/s1
InChIKeyXVBJPHFCJOOOOS-UXHICEINSA-O
XLogP2.96
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid (CID 134834134) is (2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid is CCCCCCCCCCCC[n+]1cc(CO[C@H]2CN[C@H](C(=O)O)C2)n(C)n1.
What is the InChIKey of (2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is XVBJPHFCJOOOOS-UXHICEINSA-O. The full InChI is InChI=1S/C21H38N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-25-16-18(24(2)23-25)17-28-19-14-20(21(26)27)22-15-19/h16,19-20,22H,3-15,17H2,1-2H3/p+1/t19-,20+/m1/s1.
What are the key properties of (2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 395.57 g/mol, XLogP of 2.96, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(1-dodecyl-3-methyltriazol-1-ium-4-yl)methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134834134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).