tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate

C23H30F3N3O6 — CID 59384294

IUPACtert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CCOc1ccc(C(=O)NNC(=O)[C@@]2(C)COC(C)(C)N2C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C23H30F3N3O6/c1-8-11-33-16-10-9-14(12-15(16)23(24,25)26)17(30)27-28-18(31)22(7)13-34-21(5,6)29(22)19(32)35-20(2,3)4/h8-10,12H,1,11,13H2,2-7H3,(H,27,30)(H,28,31)/t22-/m1/s1
InChIKeySOSRZQFPPCTYML-JOCHJYFZSA-N
MW501.50 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 59384294) has the molecular formula C23H30F3N3O6 and a molecular weight of 501.50 g/mol. Its IUPAC name is tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
PubChem CID59384294
Molecular FormulaC23H30F3N3O6
Molecular Weight501.50 g/mol
Exact Mass501.21
IUPAC Nametert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CCOc1ccc(C(=O)NNC(=O)[C@@]2(C)COC(C)(C)N2C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C23H30F3N3O6/c1-8-11-33-16-10-9-14(12-15(16)23(24,25)26)17(30)27-28-18(31)22(7)13-34-21(5,6)29(22)19(32)35-20(2,3)4/h8-10,12H,1,11,13H2,2-7H3,(H,27,30)(H,28,31)/t22-/m1/s1
InChIKeySOSRZQFPPCTYML-JOCHJYFZSA-N
XLogP3.79
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 72529202
tert-butyl (4S)-4-ethynyl-2,2-dimethyl-4-[[[4-(3-phenylmethoxypropoxy)-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 143621996
tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate
CID 89160344
tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 70948153
tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 143621903
4-[[2-[4-[(4-methoxyphenyl)methoxy]-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 154276650
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide
CID 58342683
methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate
CID 11013454
tert-butyl 4-[5-[4-(4-hydroxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 70928403
3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide
CID 100784097
tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 59384428
tert-butyl 4-(2-acetamidoacetyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 157152097

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate (CID 59384294) is tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate is C=CCOc1ccc(C(=O)NNC(=O)[C@@]2(C)COC(C)(C)N2C(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is SOSRZQFPPCTYML-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30F3N3O6/c1-8-11-33-16-10-9-14(12-15(16)23(24,25)26)17(30)27-28-18(31)22(7)13-34-21(5,6)29(22)19(32)35-20(2,3)4/h8-10,12H,1,11,13H2,2-7H3,(H,27,30)(H,28,31)/t22-/m1/s1.
What are the key properties of tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 501.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2,4-trimethyl-4-[[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59384294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).