tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate

C23H23F3N4O6 — CID 154441529

IUPACtert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)C1=O
InChIInChI=1S/C23H23F3N4O6/c1-13(31)35-19(21(33)36-22(2,3)4)18-20(32)29(9-10-34-18)17-7-8-30(28-17)15-6-5-14(12-27)16(11-15)23(24,25)26/h5-8,11,18-19H,9-10H2,1-4H3/t18-,19-/m1/s1
InChIKeyMRORQAHVZCQGBO-RTBURBONSA-N
MW508.45 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate

tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate (PubChem CID 154441529) has the molecular formula C23H23F3N4O6 and a molecular weight of 508.45 g/mol. Its IUPAC name is tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate
PubChem CID154441529
Molecular FormulaC23H23F3N4O6
Molecular Weight508.45 g/mol
Exact Mass508.16
IUPAC Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)C1=O
InChIInChI=1S/C23H23F3N4O6/c1-13(31)35-19(21(33)36-22(2,3)4)18-20(32)29(9-10-34-18)17-7-8-30(28-17)15-6-5-14(12-27)16(11-15)23(24,25)26/h5-8,11,18-19H,9-10H2,1-4H3/t18-,19-/m1/s1
InChIKeyMRORQAHVZCQGBO-RTBURBONSA-N
XLogP2.77
TPSA123.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 87243623
(2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride
CID 118591161
methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
CID 58181770
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-oxomorpholin-2-yl]acetate
CID 67222320
methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
CID 77243342
(2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid
CID 67223125
(2R)-2-acetyloxy-2-[(2R)-4-(1-cyclopropylpyrazol-3-yl)-3-oxomorpholin-2-yl]acetic acid
CID 118591198
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 64782095
[(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
CID 118591255
4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile
CID 90241739
2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid
CID 118511834
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58181985

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate?
The IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate (CID 154441529) is tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate.
What is the SMILES notation for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate?
The canonical SMILES for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate is CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)C1=O.
What is the InChIKey of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate?
The InChIKey is MRORQAHVZCQGBO-RTBURBONSA-N. The full InChI is InChI=1S/C23H23F3N4O6/c1-13(31)35-19(21(33)36-22(2,3)4)18-20(32)29(9-10-34-18)17-7-8-30(28-17)15-6-5-14(12-27)16(11-15)23(24,25)26/h5-8,11,18-19H,9-10H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate?
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate has a molecular weight of 508.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 154441529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).