tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate

C29H34F6N2O5 — CID 22960795

IUPACtert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1ccccc1)C1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H34F6N2O5/c1-25(2,3)41-23(38)36-27(19-10-8-7-9-11-19,22-15-37(22)24(39)42-26(4,5)6)17-40-16-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h7-14,22H,15-17H2,1-6H3,(H,36,38)
InChIKeyWJEVOGLGVLUUQW-UHFFFAOYSA-N
MW604.59 g/mol
LogP7.28
Rot. Bonds7

About tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate

tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate (PubChem CID 22960795) has the molecular formula C29H34F6N2O5 and a molecular weight of 604.59 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate
PubChem CID22960795
Molecular FormulaC29H34F6N2O5
Molecular Weight604.59 g/mol
Exact Mass604.24
IUPAC Nametert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1ccccc1)C1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H34F6N2O5/c1-25(2,3)41-23(38)36-27(19-10-8-7-9-11-19,22-15-37(22)24(39)42-26(4,5)6)17-40-16-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h7-14,22H,15-17H2,1-6H3,(H,36,38)
InChIKeyWJEVOGLGVLUUQW-UHFFFAOYSA-N
XLogP7.28
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
CID 58718555
tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86602045
tert-butyl (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine-1-carboxylate
CID 89380615
tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
CID 22859116
tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate
CID 19960250
[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate
CID 87870089
tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate
CID 25005023
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile
CID 86602763
tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 67667603
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate (CID 22960795) is tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate is CC(C)(C)OC(=O)NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1ccccc1)C1CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate?
The InChIKey is WJEVOGLGVLUUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N2O5/c1-25(2,3)41-23(38)36-27(19-10-8-7-9-11-19,22-15-37(22)24(39)42-26(4,5)6)17-40-16-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h7-14,22H,15-17H2,1-6H3,(H,36,38).
What are the key properties of tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate?
tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate has a molecular weight of 604.59 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate is sourced from PubChem (CID 22960795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).