tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate

C22H23FN4O4 — CID 172791038

IUPACtert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc(NC(=O)c2cc(C#N)ccn2)cc1F
InChIInChI=1S/C22H23FN4O4/c1-22(2,3)31-21(29)27-8-9-30-13-19(27)16-5-4-15(11-17(16)23)26-20(28)18-10-14(12-24)6-7-25-18/h4-7,10-11,19H,8-9,13H2,1-3H3,(H,26,28)/t19-/m1/s1
InChIKeyPOMWGDWPCPECDM-LJQANCHMSA-N
MW426.45 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate

tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate (PubChem CID 172791038) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate
PubChem CID172791038
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Nametert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc(NC(=O)c2cc(C#N)ccn2)cc1F
InChIInChI=1S/C22H23FN4O4/c1-22(2,3)31-21(29)27-8-9-30-13-19(27)16-5-4-15(11-17(16)23)26-20(28)18-10-14(12-24)6-7-25-18/h4-7,10-11,19H,8-9,13H2,1-3H3,(H,26,28)/t19-/m1/s1
InChIKeyPOMWGDWPCPECDM-LJQANCHMSA-N
XLogP3.65
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate (CID 172791038) is tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc(NC(=O)c2cc(C#N)ccn2)cc1F.
What is the InChIKey of tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate?
The InChIKey is POMWGDWPCPECDM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-22(2,3)31-21(29)27-8-9-30-13-19(27)16-5-4-15(11-17(16)23)26-20(28)18-10-14(12-24)6-7-25-18/h4-7,10-11,19H,8-9,13H2,1-3H3,(H,26,28)/t19-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate?
tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate is sourced from PubChem (CID 172791038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).