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

C23H25FN4O3 — CID 118412981

IUPAC(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ccc(-c3cn(-c4ccc(F)cc4)nn3)cc2)CN(C(=O)O)CCO1
InChIInChI=1S/C23H25FN4O3/c1-22(2,3)23(15-27(21(29)30)12-13-31-23)17-6-4-16(5-7-17)20-14-28(26-25-20)19-10-8-18(24)9-11-19/h4-11,14H,12-13,15H2,1-3H3,(H,29,30)/t23-/m1/s1
InChIKeyDOHNWYRSEJHKKM-HSZRJFAPSA-N
MW424.48 g/mol
LogP4.32
Rot. Bonds3

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

(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid (PubChem CID 118412981) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid
PubChem CID118412981
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ccc(-c3cn(-c4ccc(F)cc4)nn3)cc2)CN(C(=O)O)CCO1
InChIInChI=1S/C23H25FN4O3/c1-22(2,3)23(15-27(21(29)30)12-13-31-23)17-6-4-16(5-7-17)20-14-28(26-25-20)19-10-8-18(24)9-11-19/h4-11,14H,12-13,15H2,1-3H3,(H,29,30)/t23-/m1/s1
InChIKeyDOHNWYRSEJHKKM-HSZRJFAPSA-N
XLogP4.32
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid (CID 118412981) is (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid is CC(C)(C)[C@]1(c2ccc(-c3cn(-c4ccc(F)cc4)nn3)cc2)CN(C(=O)O)CCO1.
What is the InChIKey of (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid?
The InChIKey is DOHNWYRSEJHKKM-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-22(2,3)23(15-27(21(29)30)12-13-31-23)17-6-4-16(5-7-17)20-14-28(26-25-20)19-10-8-18(24)9-11-19/h4-11,14H,12-13,15H2,1-3H3,(H,29,30)/t23-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid?
(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 118412981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).