(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid

C24H26FN3O3 — CID 118412996

IUPAC(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ccc(-c3cnn(-c4ccc(F)cc4)c3)cc2)CN(C(=O)O)CCO1
InChIInChI=1S/C24H26FN3O3/c1-23(2,3)24(16-27(22(29)30)12-13-31-24)19-6-4-17(5-7-19)18-14-26-28(15-18)21-10-8-20(25)9-11-21/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,30)/t24-/m1/s1
InChIKeyLYJOSZNOOAKMQX-XMMPIXPASA-N
MW423.49 g/mol
LogP4.93
Rot. Bonds3

About (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid

(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid (PubChem CID 118412996) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid
PubChem CID118412996
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ccc(-c3cnn(-c4ccc(F)cc4)c3)cc2)CN(C(=O)O)CCO1
InChIInChI=1S/C24H26FN3O3/c1-23(2,3)24(16-27(22(29)30)12-13-31-24)19-6-4-17(5-7-19)18-14-26-28(15-18)21-10-8-20(25)9-11-21/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,30)/t24-/m1/s1
InChIKeyLYJOSZNOOAKMQX-XMMPIXPASA-N
XLogP4.93
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid (CID 118412996) is (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid is CC(C)(C)[C@]1(c2ccc(-c3cnn(-c4ccc(F)cc4)c3)cc2)CN(C(=O)O)CCO1.
What is the InChIKey of (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid?
The InChIKey is LYJOSZNOOAKMQX-XMMPIXPASA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-23(2,3)24(16-27(22(29)30)12-13-31-24)19-6-4-17(5-7-19)18-14-26-28(15-18)21-10-8-20(25)9-11-21/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,30)/t24-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid?
(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid has a molecular weight of 423.49 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 118412996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).