(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid

C14H14N4O3 — CID 125134650

IUPAC(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)c2ccc(-n3cnnc3)cc2)C1
InChIInChI=1S/C14H14N4O3/c19-13(17-6-5-11(7-17)14(20)21)10-1-3-12(4-2-10)18-8-15-16-9-18/h1-4,8-9,11H,5-7H2,(H,20,21)/t11-/m1/s1
InChIKeyLOZMQORAVYTVDN-LLVKDONJSA-N
MW286.29 g/mol
LogP0.81
Rot. Bonds3

About (3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid

(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 125134650) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is (3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID125134650
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)c2ccc(-n3cnnc3)cc2)C1
InChIInChI=1S/C14H14N4O3/c19-13(17-6-5-11(7-17)14(20)21)10-1-3-12(4-2-10)18-8-15-16-9-18/h1-4,8-9,11H,5-7H2,(H,20,21)/t11-/m1/s1
InChIKeyLOZMQORAVYTVDN-LLVKDONJSA-N
XLogP0.81
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
CID 119357981
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63005917
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
1-(4-pyrrol-1-ylbenzoyl)piperidine-4-carboxylic acid
CID 45341241
(3S)-1-[4-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113545
morpholin-4-yl-[(3S)-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]methanone
CID 124568573
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124693440
1-(4-imidazol-1-ylbenzoyl)pyrrolidine-3-carboxamide
CID 69161890
1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63030571
3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide
CID 167814496

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid (CID 125134650) is (3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)c2ccc(-n3cnnc3)cc2)C1.
What is the InChIKey of (3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LOZMQORAVYTVDN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-13(17-6-5-11(7-17)14(20)21)10-1-3-12(4-2-10)18-8-15-16-9-18/h1-4,8-9,11H,5-7H2,(H,20,21)/t11-/m1/s1.
What are the key properties of (3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125134650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).