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

C9H14N4O3 — CID 59188307

IUPAC(2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid
SMILESCn1cc(CO[C@H]2CN[C@H](C(=O)O)C2)nn1
InChIInChI=1S/C9H14N4O3/c1-13-4-6(11-12-13)5-16-7-2-8(9(14)15)10-3-7/h4,7-8,10H,2-3,5H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyKYYAEFYTIXXMMO-SFYZADRCSA-N
MW226.24 g/mol
LogP-0.85
Rot. Bonds4

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

(2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 59188307) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is (2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid
PubChem CID59188307
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name(2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid
SMILESCn1cc(CO[C@H]2CN[C@H](C(=O)O)C2)nn1
InChIInChI=1S/C9H14N4O3/c1-13-4-6(11-12-13)5-16-7-2-8(9(14)15)10-3-7/h4,7-8,10H,2-3,5H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyKYYAEFYTIXXMMO-SFYZADRCSA-N
XLogP-0.85
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid (CID 59188307) is (2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid is Cn1cc(CO[C@H]2CN[C@H](C(=O)O)C2)nn1.
What is the InChIKey of (2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is KYYAEFYTIXXMMO-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-13-4-6(11-12-13)5-16-7-2-8(9(14)15)10-3-7/h4,7-8,10H,2-3,5H2,1H3,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 226.24 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59188307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).