methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate

C17H25N5O3 — CID 75456952

IUPACmethyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN(C(C)c3ncc(C(C)(C)C)o3)C2)nn1
InChIInChI=1S/C17H25N5O3/c1-11(15-18-8-14(25-15)17(2,3)4)21-7-6-12(9-21)22-10-13(19-20-22)16(23)24-5/h8,10-12H,6-7,9H2,1-5H3
InChIKeyCNSDONNLPJIVOX-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.36
Rot. Bonds4

About methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 75456952) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID75456952
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Namemethyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN(C(C)c3ncc(C(C)(C)C)o3)C2)nn1
InChIInChI=1S/C17H25N5O3/c1-11(15-18-8-14(25-15)17(2,3)4)21-7-6-12(9-21)22-10-13(19-20-22)16(23)24-5/h8,10-12H,6-7,9H2,1-5H3
InChIKeyCNSDONNLPJIVOX-UHFFFAOYSA-N
XLogP2.36
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 75456952) is methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn(C2CCN(C(C)c3ncc(C(C)(C)C)o3)C2)nn1.
What is the InChIKey of methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is CNSDONNLPJIVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-11(15-18-8-14(25-15)17(2,3)4)21-7-6-12(9-21)22-10-13(19-20-22)16(23)24-5/h8,10-12H,6-7,9H2,1-5H3.
What are the key properties of methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 75456952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).