tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate

C25H46N2O7Si — CID 57126078

IUPACtert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C25H46N2O7Si/c1-23(2,3)32-21(30)26-13-12-17(20(26)29)19(28)18-14-16(34-35(10,11)25(7,8)9)15-27(18)22(31)33-24(4,5)6/h16-19,28H,12-15H2,1-11H3/t16-,17?,18+,19?/m1/s1
InChIKeyGLZGSMQOJAXYKQ-RRENTHDGSA-N
MW514.74 g/mol
LogP4.53
Rot. Bonds4

About tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 57126078) has the molecular formula C25H46N2O7Si and a molecular weight of 514.74 g/mol. Its IUPAC name is tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID57126078
Molecular FormulaC25H46N2O7Si
Molecular Weight514.74 g/mol
Exact Mass514.31
IUPAC Nametert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C25H46N2O7Si/c1-23(2,3)32-21(30)26-13-12-17(20(26)29)19(28)18-14-16(34-35(10,11)25(7,8)9)15-27(18)22(31)33-24(4,5)6/h16-19,28H,12-15H2,1-11H3/t16-,17?,18+,19?/m1/s1
InChIKeyGLZGSMQOJAXYKQ-RRENTHDGSA-N
XLogP4.53
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.74
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate (CID 57126078) is tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is GLZGSMQOJAXYKQ-RRENTHDGSA-N. The full InChI is InChI=1S/C25H46N2O7Si/c1-23(2,3)32-21(30)26-13-12-17(20(26)29)19(28)18-14-16(34-35(10,11)25(7,8)9)15-27(18)22(31)33-24(4,5)6/h16-19,28H,12-15H2,1-11H3/t16-,17?,18+,19?/m1/s1.
What are the key properties of tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 514.74 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 57126078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).