tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C38H51FN2O4Si — CID 86670470

IUPACtert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1ccccc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H51FN2O4Si/c1-37(2,3)44-36(43)41-31(23-24-33(41)34(28-15-11-10-12-16-28)45-46(8,9)38(4,5)6)25-27-19-21-29(22-20-27)35(42)40(7)26-30-17-13-14-18-32(30)39/h10-22,31,33-34H,23-26H2,1-9H3/t31-,33+,34+/m0/s1
InChIKeySDBFQVKOFQVVII-HEAIWMBWSA-N
MW646.92 g/mol
LogP9.17
Rot. Bonds9

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 86670470) has the molecular formula C38H51FN2O4Si and a molecular weight of 646.92 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID86670470
Molecular FormulaC38H51FN2O4Si
Molecular Weight646.92 g/mol
Exact Mass646.36
IUPAC Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1ccccc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H51FN2O4Si/c1-37(2,3)44-36(43)41-31(23-24-33(41)34(28-15-11-10-12-16-28)45-46(8,9)38(4,5)6)25-27-19-21-29(22-20-27)35(42)40(7)26-30-17-13-14-18-32(30)39/h10-22,31,33-34H,23-26H2,1-9H3/t31-,33+,34+/m0/s1
InChIKeySDBFQVKOFQVVII-HEAIWMBWSA-N
XLogP9.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.92
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate
CID 11467584
3-[5-(tert-Butyldimethylsilanyloxy)-5-(4-fluorophenyl)pentanoyl]4-phenyloxazolidin-2-one
CID 12111618
2-Trimethylsilylethyl 2-[4-[[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate
CID 21840401
1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate
CID 54445414
3-[5-[Dimethyl(propan-2-yl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 58811472
tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate
CID 59167989
(4S)-3-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 59839610
2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid
CID 67317056
tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate
CID 68558508
(2R)-tert-butyl 2-((1S,2S)-1-(tert-butyldimethylsilyloxy)-2-(3-(carbamoyl)benzamido)-3-(3,5-difluorophenyl)propyl)-4-hydroxy-4-phenylpyrrolidine-1-carboxylate
CID 68558510
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid
CID 70655801
(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid
CID 70655802

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 86670470) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CN(Cc1ccccc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is SDBFQVKOFQVVII-HEAIWMBWSA-N. The full InChI is InChI=1S/C38H51FN2O4Si/c1-37(2,3)44-36(43)41-31(23-24-33(41)34(28-15-11-10-12-16-28)45-46(8,9)38(4,5)6)25-27-19-21-29(22-20-27)35(42)40(7)26-30-17-13-14-18-32(30)39/h10-22,31,33-34H,23-26H2,1-9H3/t31-,33+,34+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 646.92 g/mol, XLogP of 9.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86670470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).