tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate

C36H37BrF3NO6 — CID 11966999

IUPACtert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate
SMILESC=C(C[C@@]1(OC(=O)c2ccc(Br)cc2)CCCN(C(=O)OC(C)(C)C)[C@@H]1c1ccccc1)c1cc(OC(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C36H37BrF3NO6/c1-23(29-21-28(45-36(38,39)40)17-18-30(29)44-27-15-16-27)22-35(46-32(42)25-11-13-26(37)14-12-25)19-8-20-41(33(43)47-34(2,3)4)31(35)24-9-6-5-7-10-24/h5-7,9-14,17-18,21,27,31H,1,8,15-16,19-20,22H2,2-4H3/t31-,35+/m1/s1
InChIKeyOVPDGSOJUCBDCO-NQVJXQQZSA-N
MW716.59 g/mol
LogP9.66
Rot. Bonds9

About tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate

tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate (PubChem CID 11966999) has the molecular formula C36H37BrF3NO6 and a molecular weight of 716.59 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate
PubChem CID11966999
Molecular FormulaC36H37BrF3NO6
Molecular Weight716.59 g/mol
Exact Mass715.18
IUPAC Nametert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate
SMILESC=C(C[C@@]1(OC(=O)c2ccc(Br)cc2)CCCN(C(=O)OC(C)(C)C)[C@@H]1c1ccccc1)c1cc(OC(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C36H37BrF3NO6/c1-23(29-21-28(45-36(38,39)40)17-18-30(29)44-27-15-16-27)22-35(46-32(42)25-11-13-26(37)14-12-25)19-8-20-41(33(43)47-34(2,3)4)31(35)24-9-6-5-7-10-24/h5-7,9-14,17-18,21,27,31H,1,8,15-16,19-20,22H2,2-4H3/t31-,35+/m1/s1
InChIKeyOVPDGSOJUCBDCO-NQVJXQQZSA-N
XLogP9.66
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.59
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11203140
tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
CID 11455572
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 67667603
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
2-cyclopropyloxy-4-(trifluoromethoxy)benzoic acid
CID 53465377
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl (2R,3S)-3-[(2R)-3-hydroxy-2-phenylpropyl]-2-phenyl-3-trimethylsilyloxypiperidine-1-carboxylate
CID 11059954
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate (CID 11966999) is tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate is C=C(C[C@@]1(OC(=O)c2ccc(Br)cc2)CCCN(C(=O)OC(C)(C)C)[C@@H]1c1ccccc1)c1cc(OC(F)(F)F)ccc1OC1CC1.
What is the InChIKey of tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate?
The InChIKey is OVPDGSOJUCBDCO-NQVJXQQZSA-N. The full InChI is InChI=1S/C36H37BrF3NO6/c1-23(29-21-28(45-36(38,39)40)17-18-30(29)44-27-15-16-27)22-35(46-32(42)25-11-13-26(37)14-12-25)19-8-20-41(33(43)47-34(2,3)4)31(35)24-9-6-5-7-10-24/h5-7,9-14,17-18,21,27,31H,1,8,15-16,19-20,22H2,2-4H3/t31-,35+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate?
tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate has a molecular weight of 716.59 g/mol, XLogP of 9.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 11966999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).