3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid

C20H37NO7Si — CID 57285457

IUPAC3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(CC(=O)O)CC(=O)O
InChIInChI=1S/C20H37NO7Si/c1-19(2,3)27-18(26)21-12-14(28-29(7,8)20(4,5)6)11-15(21)13(9-16(22)23)10-17(24)25/h13-15H,9-12H2,1-8H3,(H,22,23)(H,24,25)
InChIKeyFQRLIEWGQGGQGV-UHFFFAOYSA-N
MW431.60 g/mol
LogP3.95
Rot. Bonds7

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

3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid (PubChem CID 57285457) has the molecular formula C20H37NO7Si and a molecular weight of 431.60 g/mol. Its IUPAC name is 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid.

Molecular Properties

Compound Name3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid
PubChem CID57285457
Molecular FormulaC20H37NO7Si
Molecular Weight431.60 g/mol
Exact Mass431.23
IUPAC Name3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(CC(=O)O)CC(=O)O
InChIInChI=1S/C20H37NO7Si/c1-19(2,3)27-18(26)21-12-14(28-29(7,8)20(4,5)6)11-15(21)13(9-16(22)23)10-17(24)25/h13-15H,9-12H2,1-8H3,(H,22,23)(H,24,25)
InChIKeyFQRLIEWGQGGQGV-UHFFFAOYSA-N
XLogP3.95
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.95
H-Bond Donors ≤ 52
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 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid?
The IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid (CID 57285457) is 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid.
What is the SMILES notation for 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid?
The canonical SMILES for 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid is CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid?
The InChIKey is FQRLIEWGQGGQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO7Si/c1-19(2,3)27-18(26)21-12-14(28-29(7,8)20(4,5)6)11-15(21)13(9-16(22)23)10-17(24)25/h13-15H,9-12H2,1-8H3,(H,22,23)(H,24,25).
What are the key properties of 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid?
3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid has a molecular weight of 431.60 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanedioic acid is sourced from PubChem (CID 57285457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).