tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate

C21H40N2O4Si — CID 18657889

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate
SMILESCCN1CC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C21H40N2O4Si/c1-10-22-13-15(11-18(22)24)17-12-16(27-28(8,9)21(5,6)7)14-23(17)19(25)26-20(2,3)4/h15-17H,10-14H2,1-9H3/t15?,16-,17+/m1/s1
InChIKeyHZWJIGSYFAOQHT-FGJGXXMFSA-N
MW412.65 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 18657889) has the molecular formula C21H40N2O4Si and a molecular weight of 412.65 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate
PubChem CID18657889
Molecular FormulaC21H40N2O4Si
Molecular Weight412.65 g/mol
Exact Mass412.28
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate
SMILESCCN1CC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C21H40N2O4Si/c1-10-22-13-15(11-18(22)24)17-12-16(27-28(8,9)21(5,6)7)14-23(17)19(25)26-20(2,3)4/h15-17H,10-14H2,1-9H3/t15?,16-,17+/m1/s1
InChIKeyHZWJIGSYFAOQHT-FGJGXXMFSA-N
XLogP4.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.65
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate (CID 18657889) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate is CCN1CC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is HZWJIGSYFAOQHT-FGJGXXMFSA-N. The full InChI is InChI=1S/C21H40N2O4Si/c1-10-22-13-15(11-18(22)24)17-12-16(27-28(8,9)21(5,6)7)14-23(17)19(25)26-20(2,3)4/h15-17H,10-14H2,1-9H3/t15?,16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 412.65 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 18657889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).