ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate

C25H30BrF3N2O4 — CID 140857553

IUPACethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2cccc(Br)c2)[C@@H](OCc2cc(C(F)(F)F)cnc2OC)[C@@H]1C(C)(C)C
InChIInChI=1S/C25H30BrF3N2O4/c1-6-34-23(32)20-18(24(2,3)4)21(19(31-20)14-8-7-9-17(26)11-14)35-13-15-10-16(25(27,28)29)12-30-22(15)33-5/h7-12,18-21,31H,6,13H2,1-5H3/t18-,19+,20+,21+/m1/s1
InChIKeyNXBNQZOLBUKCHP-ANULTFPQSA-N
MW559.42 g/mol
LogP5.70
Rot. Bonds7

About ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate (PubChem CID 140857553) has the molecular formula C25H30BrF3N2O4 and a molecular weight of 559.42 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate
PubChem CID140857553
Molecular FormulaC25H30BrF3N2O4
Molecular Weight559.42 g/mol
Exact Mass558.13
IUPAC Nameethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2cccc(Br)c2)[C@@H](OCc2cc(C(F)(F)F)cnc2OC)[C@@H]1C(C)(C)C
InChIInChI=1S/C25H30BrF3N2O4/c1-6-34-23(32)20-18(24(2,3)4)21(19(31-20)14-8-7-9-17(26)11-14)35-13-15-10-16(25(27,28)29)12-30-22(15)33-5/h7-12,18-21,31H,6,13H2,1-5H3/t18-,19+,20+,21+/m1/s1
InChIKeyNXBNQZOLBUKCHP-ANULTFPQSA-N
XLogP5.70
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.42
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate
CID 156529277
ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate
CID 140857602
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857910
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1,2-dicarboxylate
CID 140857595
3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 154016144
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
CID 140858206
(2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140857805
4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 177452004
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
(2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 140857363
ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate
CID 75132553
(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140857358

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate (CID 140857553) is ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2cccc(Br)c2)[C@@H](OCc2cc(C(F)(F)F)cnc2OC)[C@@H]1C(C)(C)C.
What is the InChIKey of ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate?
The InChIKey is NXBNQZOLBUKCHP-ANULTFPQSA-N. The full InChI is InChI=1S/C25H30BrF3N2O4/c1-6-34-23(32)20-18(24(2,3)4)21(19(31-20)14-8-7-9-17(26)11-14)35-13-15-10-16(25(27,28)29)12-30-22(15)33-5/h7-12,18-21,31H,6,13H2,1-5H3/t18-,19+,20+,21+/m1/s1.
What are the key properties of ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate?
ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate has a molecular weight of 559.42 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,5S)-5-(3-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 140857553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).