tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate

C22H41NO6Si — CID 22865012

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO6Si/c1-20(2,3)27-18(25)13-17(24)16-12-15(29-30(10,11)22(7,8)9)14-23(16)19(26)28-21(4,5)6/h15-16H,12-14H2,1-11H3/t15-,16+/m1/s1
InChIKeyNWWKTWAKLYHWRG-CVEARBPZSA-N
MW443.66 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate (PubChem CID 22865012) has the molecular formula C22H41NO6Si and a molecular weight of 443.66 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate
PubChem CID22865012
Molecular FormulaC22H41NO6Si
Molecular Weight443.66 g/mol
Exact Mass443.27
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO6Si/c1-20(2,3)27-18(25)13-17(24)16-12-15(29-30(10,11)22(7,8)9)14-23(16)19(26)28-21(4,5)6/h15-16H,12-14H2,1-11H3/t15-,16+/m1/s1
InChIKeyNWWKTWAKLYHWRG-CVEARBPZSA-N
XLogP4.69
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate (CID 22865012) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)CC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate?
The InChIKey is NWWKTWAKLYHWRG-CVEARBPZSA-N. The full InChI is InChI=1S/C22H41NO6Si/c1-20(2,3)27-18(25)13-17(24)16-12-15(29-30(10,11)22(7,8)9)14-23(16)19(26)28-21(4,5)6/h15-16H,12-14H2,1-11H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate has a molecular weight of 443.66 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22865012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).