(3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid

C19H25FN4O3 — CID 90156231

IUPAC(3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid
SMILESCc1c(O[C@H]2CN(C(=O)O)C[C@]2(F)C(C)(C)C)nn(-c2ccccc2)c1N
InChIInChI=1S/C19H25FN4O3/c1-12-15(21)24(13-8-6-5-7-9-13)22-16(12)27-14-10-23(17(25)26)11-19(14,20)18(2,3)4/h5-9,14H,10-11,21H2,1-4H3,(H,25,26)/t14-,19+/m0/s1
InChIKeyPZHLQPKGSBCYLU-IFXJQAMLSA-N
MW376.43 g/mol
LogP3.26
Rot. Bonds3

About (3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid

(3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid (PubChem CID 90156231) has the molecular formula C19H25FN4O3 and a molecular weight of 376.43 g/mol. Its IUPAC name is (3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid
PubChem CID90156231
Molecular FormulaC19H25FN4O3
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Name(3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid
SMILESCc1c(O[C@H]2CN(C(=O)O)C[C@]2(F)C(C)(C)C)nn(-c2ccccc2)c1N
InChIInChI=1S/C19H25FN4O3/c1-12-15(21)24(13-8-6-5-7-9-13)22-16(12)27-14-10-23(17(25)26)11-19(14,20)18(2,3)4/h5-9,14H,10-11,21H2,1-4H3,(H,25,26)/t14-,19+/m0/s1
InChIKeyPZHLQPKGSBCYLU-IFXJQAMLSA-N
XLogP3.26
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid (CID 90156231) is (3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid is Cc1c(O[C@H]2CN(C(=O)O)C[C@]2(F)C(C)(C)C)nn(-c2ccccc2)c1N.
What is the InChIKey of (3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is PZHLQPKGSBCYLU-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H25FN4O3/c1-12-15(21)24(13-8-6-5-7-9-13)22-16(12)27-14-10-23(17(25)26)11-19(14,20)18(2,3)4/h5-9,14H,10-11,21H2,1-4H3,(H,25,26)/t14-,19+/m0/s1.
What are the key properties of (3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid?
(3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90156231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).