tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C38H52FN3O4Si — CID 123234013

IUPACtert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(CN(C)C(=O)c2ccc(CC3CCC(C(O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)cnc1F
InChIInChI=1S/C38H52FN3O4Si/c1-26-22-28(24-40-34(26)39)25-41(8)35(43)30-18-16-27(17-19-30)23-31-20-21-32(42(31)36(44)45-37(2,3)4)33(29-14-12-11-13-15-29)46-47(9,10)38(5,6)7/h11-19,22,24,31-33H,20-21,23,25H2,1-10H3
InChIKeyNRXHZCYFNYWEIJ-UHFFFAOYSA-N
MW661.93 g/mol
LogP8.88
Rot. Bonds9

About tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 123234013) has the molecular formula C38H52FN3O4Si and a molecular weight of 661.93 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID123234013
Molecular FormulaC38H52FN3O4Si
Molecular Weight661.93 g/mol
Exact Mass661.37
IUPAC Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(CN(C)C(=O)c2ccc(CC3CCC(C(O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)cnc1F
InChIInChI=1S/C38H52FN3O4Si/c1-26-22-28(24-40-34(26)39)25-41(8)35(43)30-18-16-27(17-19-30)23-31-20-21-32(42(31)36(44)45-37(2,3)4)33(29-14-12-11-13-15-29)46-47(9,10)38(5,6)7/h11-19,22,24,31-33H,20-21,23,25H2,1-10H3
InChIKeyNRXHZCYFNYWEIJ-UHFFFAOYSA-N
XLogP8.88
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.93
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5R)-2-[[4-[[(2R)-4-(2-fluorophenyl)-2-methyl-4-oxobutanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
CID 58125086
(4S)-4-benzyl-3-[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one
CID 58125228
(4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one
CID 87206596
N-[(5-fluoro-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 117995023
N-[(5-fluoro-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 117995025
4-[[(2S,5R)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 117995403
4-[[(2S,5R)-5-[(4-fluorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 117995404
4-[[(2S,5R)-5-[(R)-(3-fluorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 117995526
4-[[(2S,5R)-5-[(3-fluorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 117995528
Tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 117995851
tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
CID 118003445
N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 118003477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 123234013) is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is Cc1cc(CN(C)C(=O)c2ccc(CC3CCC(C(O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)cnc1F.
What is the InChIKey of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NRXHZCYFNYWEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52FN3O4Si/c1-26-22-28(24-40-34(26)39)25-41(8)35(43)30-18-16-27(17-19-30)23-31-20-21-32(42(31)36(44)45-37(2,3)4)33(29-14-12-11-13-15-29)46-47(9,10)38(5,6)7/h11-19,22,24,31-33H,20-21,23,25H2,1-10H3.
What are the key properties of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 661.93 g/mol, XLogP of 8.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123234013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).