4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid

C22H41NO7Si — CID 67921364

IUPAC4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid
SMILESCCOC(=O)C1[C@@H](O[Si](C)(C)C(C)(C)C)CN(C(=O)OC(C)(C)C)[C@@H]1CCCC(=O)O
InChIInChI=1S/C22H41NO7Si/c1-10-28-19(26)18-15(12-11-13-17(24)25)23(20(27)29-21(2,3)4)14-16(18)30-31(8,9)22(5,6)7/h15-16,18H,10-14H2,1-9H3,(H,24,25)/t15-,16+,18?/m1/s1
InChIKeyCGQSZECFBOPQIS-LNKXUWQBSA-N
MW459.66 g/mol
LogP4.43
Rot. Bonds8

About 4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid

4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid (PubChem CID 67921364) has the molecular formula C22H41NO7Si and a molecular weight of 459.66 g/mol. Its IUPAC name is 4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid
PubChem CID67921364
Molecular FormulaC22H41NO7Si
Molecular Weight459.66 g/mol
Exact Mass459.27
IUPAC Name4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid
SMILESCCOC(=O)C1[C@@H](O[Si](C)(C)C(C)(C)C)CN(C(=O)OC(C)(C)C)[C@@H]1CCCC(=O)O
InChIInChI=1S/C22H41NO7Si/c1-10-28-19(26)18-15(12-11-13-17(24)25)23(20(27)29-21(2,3)4)14-16(18)30-31(8,9)22(5,6)7/h15-16,18H,10-14H2,1-9H3,(H,24,25)/t15-,16+,18?/m1/s1
InChIKeyCGQSZECFBOPQIS-LNKXUWQBSA-N
XLogP4.43
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 54.43
H-Bond Donors ≤ 51
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 4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid?
The IUPAC name of 4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid (CID 67921364) is 4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid is CCOC(=O)C1[C@@H](O[Si](C)(C)C(C)(C)C)CN(C(=O)OC(C)(C)C)[C@@H]1CCCC(=O)O.
What is the InChIKey of 4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid?
The InChIKey is CGQSZECFBOPQIS-LNKXUWQBSA-N. The full InChI is InChI=1S/C22H41NO7Si/c1-10-28-19(26)18-15(12-11-13-17(24)25)23(20(27)29-21(2,3)4)14-16(18)30-31(8,9)22(5,6)7/h15-16,18H,10-14H2,1-9H3,(H,24,25)/t15-,16+,18?/m1/s1.
What are the key properties of 4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid?
4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid has a molecular weight of 459.66 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 67921364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).