4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C25H46N2O7Si — CID 67921358

IUPAC4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C1CC(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H46N2O7Si/c1-10-11-12-32-22(30)27-16-18(34-35(8,9)25(5,6)7)14-19(27)17-13-20(21(28)29)26(15-17)23(31)33-24(2,3)4/h17-20H,10-16H2,1-9H3,(H,28,29)
InChIKeyZZSPNBOLHMVXAY-UHFFFAOYSA-N
MW514.74 g/mol
LogP5.10
Rot. Bonds7

About 4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67921358) has the molecular formula C25H46N2O7Si and a molecular weight of 514.74 g/mol. Its IUPAC name is 4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID67921358
Molecular FormulaC25H46N2O7Si
Molecular Weight514.74 g/mol
Exact Mass514.31
IUPAC Name4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C1CC(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H46N2O7Si/c1-10-11-12-32-22(30)27-16-18(34-35(8,9)25(5,6)7)14-19(27)17-13-20(21(28)29)26(15-17)23(31)33-24(2,3)4/h17-20H,10-16H2,1-9H3,(H,28,29)
InChIKeyZZSPNBOLHMVXAY-UHFFFAOYSA-N
XLogP5.10
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 67921358) is 4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCCCOC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C1CC(C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZZSPNBOLHMVXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O7Si/c1-10-11-12-32-22(30)27-16-18(34-35(8,9)25(5,6)7)14-19(27)17-13-20(21(28)29)26(15-17)23(31)33-24(2,3)4/h17-20H,10-16H2,1-9H3,(H,28,29).
What are the key properties of 4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 514.74 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-butoxycarbonyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67921358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).