(2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid

C11H18N4O2 — CID 56704451

IUPAC(2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESCC(C)Cc1cn([C@@H]2CN[C@H](C(=O)O)C2)nn1
InChIInChI=1S/C11H18N4O2/c1-7(2)3-8-6-15(14-13-8)9-4-10(11(16)17)12-5-9/h6-7,9-10,12H,3-5H2,1-2H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyGLDJONCVMBAYKC-UWVGGRQHSA-N
MW238.29 g/mol
LogP0.46
Rot. Bonds4

About (2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 56704451) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID56704451
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name(2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESCC(C)Cc1cn([C@@H]2CN[C@H](C(=O)O)C2)nn1
InChIInChI=1S/C11H18N4O2/c1-7(2)3-8-6-15(14-13-8)9-4-10(11(16)17)12-5-9/h6-7,9-10,12H,3-5H2,1-2H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyGLDJONCVMBAYKC-UWVGGRQHSA-N
XLogP0.46
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid (CID 56704451) is (2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid is CC(C)Cc1cn([C@@H]2CN[C@H](C(=O)O)C2)nn1.
What is the InChIKey of (2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is GLDJONCVMBAYKC-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-7(2)3-8-6-15(14-13-8)9-4-10(11(16)17)12-5-9/h6-7,9-10,12H,3-5H2,1-2H3,(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-(2-methylpropyl)triazol-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56704451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).