(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid

C26H35ClN2O5Si — CID 88536925

IUPAC(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C[C@@H]2CC[C@H](C(O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)O)cc1
InChIInChI=1S/C26H35ClN2O5Si/c1-26(2,3)35(5,6)34-23(19-11-14-22(27)28-16-19)21-13-12-20(29(21)25(31)32)15-17-7-9-18(10-8-17)24(30)33-4/h7-11,14,16,20-21,23H,12-13,15H2,1-6H3,(H,31,32)/t20-,21+,23?/m0/s1
InChIKeyYRRKDNSDGBIZPQ-ZOAFEQKISA-N
MW519.11 g/mol
LogP6.34
Rot. Bonds7

About (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid

(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 88536925) has the molecular formula C26H35ClN2O5Si and a molecular weight of 519.11 g/mol. Its IUPAC name is (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID88536925
Molecular FormulaC26H35ClN2O5Si
Molecular Weight519.11 g/mol
Exact Mass518.20
IUPAC Name(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C[C@@H]2CC[C@H](C(O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)O)cc1
InChIInChI=1S/C26H35ClN2O5Si/c1-26(2,3)35(5,6)34-23(19-11-14-22(27)28-16-19)21-13-12-20(29(21)25(31)32)15-17-7-9-18(10-8-17)24(30)33-4/h7-11,14,16,20-21,23H,12-13,15H2,1-6H3,(H,31,32)/t20-,21+,23?/m0/s1
InChIKeyYRRKDNSDGBIZPQ-ZOAFEQKISA-N
XLogP6.34
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.11
LogP ≤ 56.34
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid (CID 88536925) is (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid is COC(=O)c1ccc(C[C@@H]2CC[C@H](C(O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)O)cc1.
What is the InChIKey of (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is YRRKDNSDGBIZPQ-ZOAFEQKISA-N. The full InChI is InChI=1S/C26H35ClN2O5Si/c1-26(2,3)35(5,6)34-23(19-11-14-22(27)28-16-19)21-13-12-20(29(21)25(31)32)15-17-7-9-18(10-8-17)24(30)33-4/h7-11,14,16,20-21,23H,12-13,15H2,1-6H3,(H,31,32)/t20-,21+,23?/m0/s1.
What are the key properties of (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid?
(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 519.11 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 88536925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).