tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate

C20H23F3N4O5 — CID 140891860

IUPACtert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H23F3N4O5/c1-19(2,3)31-18(29)27-8-9-30-11-14(27)10-24-16(28)13-6-4-12(5-7-13)15-25-17(32-26-15)20(21,22)23/h4-7,14H,8-11H2,1-3H3,(H,24,28)/t14-/m1/s1
InChIKeyKYUXBZQFJQQUGJ-CQSZACIVSA-N
MW456.42 g/mol
LogP3.12
Rot. Bonds4

About tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate

tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate (PubChem CID 140891860) has the molecular formula C20H23F3N4O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate
PubChem CID140891860
Molecular FormulaC20H23F3N4O5
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Nametert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H23F3N4O5/c1-19(2,3)31-18(29)27-8-9-30-11-14(27)10-24-16(28)13-6-4-12(5-7-13)15-25-17(32-26-15)20(21,22)23/h4-7,14H,8-11H2,1-3H3,(H,24,28)/t14-/m1/s1
InChIKeyKYUXBZQFJQQUGJ-CQSZACIVSA-N
XLogP3.12
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3S)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307613
N-[[(3S)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307840
(3R)-N-methyl-N-phenyl-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxamide
CID 140912939
N-[[4-(3-phenylpropanoyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307605
N-[[(3S)-4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307936
N-[[(3S)-4-(2-phenoxyacetyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307769
tert-butyl 4-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 138489818
N-[[(3S)-4-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307827
N-[[(3R)-4-(1H-pyrazole-5-carbonyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307701
4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide
CID 129307734
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
N-[[(3S)-4-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 135331727

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate (CID 140891860) is tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is KYUXBZQFJQQUGJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23F3N4O5/c1-19(2,3)31-18(29)27-8-9-30-11-14(27)10-24-16(28)13-6-4-12(5-7-13)15-25-17(32-26-15)20(21,22)23/h4-7,14H,8-11H2,1-3H3,(H,24,28)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 456.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 140891860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).