2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid)

C26H27Br2F6NO8S — CID 175955988

IUPAC2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)N1C[C@@H](Cc2cc(Br)c(Br)s2)C[C@@H]1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25Br2NO4S.2C2HF3O2/c1-22(2,3)29-21(27)25-12-15(9-16-11-17(23)19(24)30-16)10-18(25)20(26)28-13-14-7-5-4-6-8-14;2*3-2(4,5)1(6)7/h4-8,11,15,18H,9-10,12-13H2,1-3H3;2*(H,6,7)/t15-,18+;;/m0../s1
InChIKeyYWLTXXRDPWUFGD-AOTNPOKMSA-N
MW787.36 g/mol
LogP7.45
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid)

2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175955988) has the molecular formula C26H27Br2F6NO8S and a molecular weight of 787.36 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID175955988
Molecular FormulaC26H27Br2F6NO8S
Molecular Weight787.36 g/mol
Exact Mass784.97
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)N1C[C@@H](Cc2cc(Br)c(Br)s2)C[C@@H]1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25Br2NO4S.2C2HF3O2/c1-22(2,3)29-21(27)25-12-15(9-16-11-17(23)19(24)30-16)10-18(25)20(26)28-13-14-7-5-4-6-8-14;2*3-2(4,5)1(6)7/h4-8,11,15,18H,9-10,12-13H2,1-3H3;2*(H,6,7)/t15-,18+;;/m0../s1
InChIKeyYWLTXXRDPWUFGD-AOTNPOKMSA-N
XLogP7.45
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.36
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(3-phenylprop-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 91542059
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 161191437
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 134302862
(2R,4S)-4-benzyl-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766680

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid) (CID 175955988) is 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)OC(=O)N1C[C@@H](Cc2cc(Br)c(Br)s2)C[C@@H]1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YWLTXXRDPWUFGD-AOTNPOKMSA-N. The full InChI is InChI=1S/C22H25Br2NO4S.2C2HF3O2/c1-22(2,3)29-21(27)25-12-15(9-16-11-17(23)19(24)30-16)10-18(25)20(26)28-13-14-7-5-4-6-8-14;2*3-2(4,5)1(6)7/h4-8,11,15,18H,9-10,12-13H2,1-3H3;2*(H,6,7)/t15-,18+;;/m0../s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 787.36 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175955988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).