(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid

C31H36ClNO7Si — CID 174143225

IUPAC(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1c(OC[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN2C(=O)O)cc(C)c(Cl)c1O
InChIInChI=1S/C31H36ClNO7Si/c1-20-16-25(26(29(35)38-5)28(34)27(20)32)39-19-21-17-22(18-33(21)30(36)37)40-41(31(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-16,21-22,34H,17-19H2,1-5H3,(H,36,37)/t21-,22-/m1/s1
InChIKeyQNMTYKMPTXEQOL-FGZHOGPDSA-N
MW598.17 g/mol
LogP5.22
Rot. Bonds8

About (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid

(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 174143225) has the molecular formula C31H36ClNO7Si and a molecular weight of 598.17 g/mol. Its IUPAC name is (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid
PubChem CID174143225
Molecular FormulaC31H36ClNO7Si
Molecular Weight598.17 g/mol
Exact Mass597.19
IUPAC Name(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1c(OC[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN2C(=O)O)cc(C)c(Cl)c1O
InChIInChI=1S/C31H36ClNO7Si/c1-20-16-25(26(29(35)38-5)28(34)27(20)32)39-19-21-17-22(18-33(21)30(36)37)40-41(31(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-16,21-22,34H,17-19H2,1-5H3,(H,36,37)/t21-,22-/m1/s1
InChIKeyQNMTYKMPTXEQOL-FGZHOGPDSA-N
XLogP5.22
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.17
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid (CID 174143225) is (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid is COC(=O)c1c(OC[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN2C(=O)O)cc(C)c(Cl)c1O.
What is the InChIKey of (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is QNMTYKMPTXEQOL-FGZHOGPDSA-N. The full InChI is InChI=1S/C31H36ClNO7Si/c1-20-16-25(26(29(35)38-5)28(34)27(20)32)39-19-21-17-22(18-33(21)30(36)37)40-41(31(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-16,21-22,34H,17-19H2,1-5H3,(H,36,37)/t21-,22-/m1/s1.
What are the key properties of (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid?
(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 598.17 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174143225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).