tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate

C29H28ClF2NO3 — CID 172850569

IUPACtert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2ccccc2)O1
InChIInChI=1S/C29H28ClF2NO3/c1-28(2,3)36-27(34)33-17-20(31)14-24(33)29(19-12-8-5-9-13-19)16-21-23(35-29)15-22(32)26(30)25(21)18-10-6-4-7-11-18/h4-13,15,20,24H,14,16-17H2,1-3H3/t20-,24+,29+/m1/s1
InChIKeyXZXLTLIOZYZMRR-WMQVBLFHSA-N
MW512.00 g/mol
LogP7.32
Rot. Bonds3

About tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 172850569) has the molecular formula C29H28ClF2NO3 and a molecular weight of 512.00 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID172850569
Molecular FormulaC29H28ClF2NO3
Molecular Weight512.00 g/mol
Exact Mass511.17
IUPAC Nametert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2ccccc2)O1
InChIInChI=1S/C29H28ClF2NO3/c1-28(2,3)36-27(34)33-17-20(31)14-24(33)29(19-12-8-5-9-13-19)16-21-23(35-29)15-22(32)26(30)25(21)18-10-6-4-7-11-18/h4-13,15,20,24H,14,16-17H2,1-3H3/t20-,24+,29+/m1/s1
InChIKeyXZXLTLIOZYZMRR-WMQVBLFHSA-N
XLogP7.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.00
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 158492455
tert-butyl (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 156855533
tert-butyl 3-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)morpholine-4-carboxylate
CID 166749143
tert-butyl (2S)-2-[(2S)-5-chloro-4-(7-cyano-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 176770252
2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid
CID 166749189
tert-butyl (2S)-2-[(2S)-5-chloro-4-(4-chloro-8-cyano-6-fluoro-[1,4]benzodioxino[3,2-d]pyrimidin-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 176770453
tert-butyl (2S,4R)-2-[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 168860414
methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate
CID 156856435
tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 176770334
tert-butyl (6S)-6-[(2S)-5-chloro-4-(8-cyano-6-fluoro-2-methyl-4H-chromeno[3,4-c]pyrazol-7-yl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 176770359
(1S,2S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188909
tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860407

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate (CID 172850569) is tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2ccccc2)O1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is XZXLTLIOZYZMRR-WMQVBLFHSA-N. The full InChI is InChI=1S/C29H28ClF2NO3/c1-28(2,3)36-27(34)33-17-20(31)14-24(33)29(19-12-8-5-9-13-19)16-21-23(35-29)15-22(32)26(30)25(21)18-10-6-4-7-11-18/h4-13,15,20,24H,14,16-17H2,1-3H3/t20-,24+,29+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 512.00 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 172850569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).