ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate

C21H33N5O3Si — CID 66584663

IUPACethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1Cn1cc(-c2cccnc2)nn1
InChIInChI=1S/C21H33N5O3Si/c1-7-28-20(27)26-14-18(29-30(5,6)21(2,3)4)11-17(26)13-25-15-19(23-24-25)16-9-8-10-22-12-16/h8-10,12,15,17-18H,7,11,13-14H2,1-6H3/t17-,18-/m1/s1
InChIKeyGZNVNHSUGPTMBY-QZTJIDSGSA-N
MW431.61 g/mol
LogP3.96
Rot. Bonds6

About ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate

ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 66584663) has the molecular formula C21H33N5O3Si and a molecular weight of 431.61 g/mol. Its IUPAC name is ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID66584663
Molecular FormulaC21H33N5O3Si
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC Nameethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1Cn1cc(-c2cccnc2)nn1
InChIInChI=1S/C21H33N5O3Si/c1-7-28-20(27)26-14-18(29-30(5,6)21(2,3)4)11-17(26)13-25-15-19(23-24-25)16-9-8-10-22-12-16/h8-10,12,15,17-18H,7,11,13-14H2,1-6H3/t17-,18-/m1/s1
InChIKeyGZNVNHSUGPTMBY-QZTJIDSGSA-N
XLogP3.96
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 53.96
H-Bond Donors ≤ 50
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 ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate (CID 66584663) is ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate is CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1Cn1cc(-c2cccnc2)nn1.
What is the InChIKey of ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is GZNVNHSUGPTMBY-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H33N5O3Si/c1-7-28-20(27)26-14-18(29-30(5,6)21(2,3)4)11-17(26)13-25-15-19(23-24-25)16-9-8-10-22-12-16/h8-10,12,15,17-18H,7,11,13-14H2,1-6H3/t17-,18-/m1/s1.
What are the key properties of ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 431.61 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-pyridin-3-yltriazol-1-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66584663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).