(2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C15H22N4O4 — CID 163300520

IUPAC(2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)C(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)n1cc(C2CC2)nn1
InChIInChI=1S/C15H22N4O4/c1-8(2)13(19-7-11(16-17-19)9-3-4-9)14(21)18-6-10(20)5-12(18)15(22)23/h7-10,12-13,20H,3-6H2,1-2H3,(H,22,23)/t10-,12+,13?/m1/s1
InChIKeyRXZRFYMBQSDCBA-FVBASEICSA-N
MW322.37 g/mol
LogP0.40
Rot. Bonds5

About (2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 163300520) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is (2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID163300520
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name(2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)C(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)n1cc(C2CC2)nn1
InChIInChI=1S/C15H22N4O4/c1-8(2)13(19-7-11(16-17-19)9-3-4-9)14(21)18-6-10(20)5-12(18)15(22)23/h7-10,12-13,20H,3-6H2,1-2H3,(H,22,23)/t10-,12+,13?/m1/s1
InChIKeyRXZRFYMBQSDCBA-FVBASEICSA-N
XLogP0.40
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 163300520) is (2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)C(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)n1cc(C2CC2)nn1.
What is the InChIKey of (2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RXZRFYMBQSDCBA-FVBASEICSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-8(2)13(19-7-11(16-17-19)9-3-4-9)14(21)18-6-10(20)5-12(18)15(22)23/h7-10,12-13,20H,3-6H2,1-2H3,(H,22,23)/t10-,12+,13?/m1/s1.
What are the key properties of (2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163300520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).