4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid

C29H41FN2O5Si — CID 140734323

IUPAC4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1cncc(F)c1
InChIInChI=1S/C29H41FN2O5Si/c1-28(2,3)36-27(35)32-23(15-19-9-11-20(12-10-19)26(33)34)13-14-24(32)25(21-16-22(30)18-31-17-21)37-38(7,8)29(4,5)6/h9-12,16-18,23-25H,13-15H2,1-8H3,(H,33,34)/t23-,24+,25+/m0/s1
InChIKeyPVJWHNHSCKYWBW-ISJGIBHGSA-N
MW544.74 g/mol
LogP6.99
Rot. Bonds7

About 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid

4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid (PubChem CID 140734323) has the molecular formula C29H41FN2O5Si and a molecular weight of 544.74 g/mol. Its IUPAC name is 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
PubChem CID140734323
Molecular FormulaC29H41FN2O5Si
Molecular Weight544.74 g/mol
Exact Mass544.28
IUPAC Name4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1cncc(F)c1
InChIInChI=1S/C29H41FN2O5Si/c1-28(2,3)36-27(35)32-23(15-19-9-11-20(12-10-19)26(33)34)13-14-24(32)25(21-16-22(30)18-31-17-21)37-38(7,8)29(4,5)6/h9-12,16-18,23-25H,13-15H2,1-8H3,(H,33,34)/t23-,24+,25+/m0/s1
InChIKeyPVJWHNHSCKYWBW-ISJGIBHGSA-N
XLogP6.99
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid (CID 140734323) is 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1cncc(F)c1.
What is the InChIKey of 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid?
The InChIKey is PVJWHNHSCKYWBW-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H41FN2O5Si/c1-28(2,3)36-27(35)32-23(15-19-9-11-20(12-10-19)26(33)34)13-14-24(32)25(21-16-22(30)18-31-17-21)37-38(7,8)29(4,5)6/h9-12,16-18,23-25H,13-15H2,1-8H3,(H,33,34)/t23-,24+,25+/m0/s1.
What are the key properties of 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid?
4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid has a molecular weight of 544.74 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 140734323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).