(2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

C10H14N4O4 — CID 28790189

IUPAC(2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCn1cncn1
InChIInChI=1S/C10H14N4O4/c15-7-3-8(10(17)18)14(4-7)9(16)1-2-13-6-11-5-12-13/h5-8,15H,1-4H2,(H,17,18)/t7-,8-/m0/s1
InChIKeyVUBBLIVRBNYLKP-YUMQZZPRSA-N
MW254.25 g/mol
LogP-1.29
Rot. Bonds4

About (2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 28790189) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID28790189
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name(2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCn1cncn1
InChIInChI=1S/C10H14N4O4/c15-7-3-8(10(17)18)14(4-7)9(16)1-2-13-6-11-5-12-13/h5-8,15H,1-4H2,(H,17,18)/t7-,8-/m0/s1
InChIKeyVUBBLIVRBNYLKP-YUMQZZPRSA-N
XLogP-1.29
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 28790189) is (2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCn1cncn1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VUBBLIVRBNYLKP-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H14N4O4/c15-7-3-8(10(17)18)14(4-7)9(16)1-2-13-6-11-5-12-13/h5-8,15H,1-4H2,(H,17,18)/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of -1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 28790189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).