(3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C15H15FN4O3 — CID 129415168

IUPAC(3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)c2cn(-c3ccc(F)cc3)nn2)C1
InChIInChI=1S/C15H15FN4O3/c1-15(14(22)23)6-7-19(9-15)13(21)12-8-20(18-17-12)11-4-2-10(16)3-5-11/h2-5,8H,6-7,9H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyBWMMYQYEHLSFKZ-OAHLLOKOSA-N
MW318.31 g/mol
LogP1.34
Rot. Bonds3

About (3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 129415168) has the molecular formula C15H15FN4O3 and a molecular weight of 318.31 g/mol. Its IUPAC name is (3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID129415168
Molecular FormulaC15H15FN4O3
Molecular Weight318.31 g/mol
Exact Mass318.11
IUPAC Name(3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)c2cn(-c3ccc(F)cc3)nn2)C1
InChIInChI=1S/C15H15FN4O3/c1-15(14(22)23)6-7-19(9-15)13(21)12-8-20(18-17-12)11-4-2-10(16)3-5-11/h2-5,8H,6-7,9H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyBWMMYQYEHLSFKZ-OAHLLOKOSA-N
XLogP1.34
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256204
1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257612
(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695620
(4-aminopiperidin-1-yl)-[1-(4-fluorophenyl)triazol-4-yl]methanone
CID 53491083
(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148601
1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529333
(3R)-1-[5-(4-fluorophenyl)-1-methylpyrrole-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125148849
1-[1-(azetidin-3-yl)triazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 79319457
(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149094
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
1-[5-(4-fluorophenyl)furan-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257310

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 129415168) is (3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@@]1(C(=O)O)CCN(C(=O)c2cn(-c3ccc(F)cc3)nn2)C1.
What is the InChIKey of (3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BWMMYQYEHLSFKZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15FN4O3/c1-15(14(22)23)6-7-19(9-15)13(21)12-8-20(18-17-12)11-4-2-10(16)3-5-11/h2-5,8H,6-7,9H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 318.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129415168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).