tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C36H49FN4O4Si — CID 140734319

IUPACtert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3cncc(F)c3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H49FN4O4Si/c1-35(2,3)44-34(43)41-30(19-25-12-14-27(15-13-25)33(42)40(7)24-26-11-10-18-38-21-26)16-17-31(41)32(28-20-29(37)23-39-22-28)45-46(8,9)36(4,5)6/h10-15,18,20-23,30-32H,16-17,19,24H2,1-9H3/t30-,31+,32+/m0/s1
InChIKeyLRWNMQSOXXOBKC-DCMFLLSESA-N
MW648.90 g/mol
LogP7.96
Rot. Bonds9

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 140734319) has the molecular formula C36H49FN4O4Si and a molecular weight of 648.90 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID140734319
Molecular FormulaC36H49FN4O4Si
Molecular Weight648.90 g/mol
Exact Mass648.35
IUPAC Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3cncc(F)c3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H49FN4O4Si/c1-35(2,3)44-34(43)41-30(19-25-12-14-27(15-13-25)33(42)40(7)24-26-11-10-18-38-21-26)16-17-31(41)32(28-20-29(37)23-39-22-28)45-46(8,9)36(4,5)6/h10-15,18,20-23,30-32H,16-17,19,24H2,1-9H3/t30-,31+,32+/m0/s1
InChIKeyLRWNMQSOXXOBKC-DCMFLLSESA-N
XLogP7.96
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.90
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 140734319) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3cncc(F)c3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LRWNMQSOXXOBKC-DCMFLLSESA-N. The full InChI is InChI=1S/C36H49FN4O4Si/c1-35(2,3)44-34(43)41-30(19-25-12-14-27(15-13-25)33(42)40(7)24-26-11-10-18-38-21-26)16-17-31(41)32(28-20-29(37)23-39-22-28)45-46(8,9)36(4,5)6/h10-15,18,20-23,30-32H,16-17,19,24H2,1-9H3/t30-,31+,32+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 648.90 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140734319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).