tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate

C15H19N3O3 — CID 115052581

IUPACtert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c(=O)c(C#N)c2)C1
InChIInChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)18-5-4-10(9-18)12-6-11(7-16)13(19)17-8-12/h6,8,10H,4-5,9H2,1-3H3,(H,17,19)
InChIKeyUGZXYCABNKTMHB-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.97
Rot. Bonds1

About tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 115052581) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
PubChem CID115052581
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nametert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c(=O)c(C#N)c2)C1
InChIInChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)18-5-4-10(9-18)12-6-11(7-16)13(19)17-8-12/h6,8,10H,4-5,9H2,1-3H3,(H,17,19)
InChIKeyUGZXYCABNKTMHB-UHFFFAOYSA-N
XLogP1.97
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate
CID 178068970
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
CID 178068854
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
tert-butyl 3-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 121209941
tert-butyl 3-(2-methyl-5-oxo-1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 170985066
tert-butyl 4-(2-oxo-1H-pyrimidin-5-yl)piperidine-1-carboxylate
CID 164662482

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate (CID 115052581) is tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c[nH]c(=O)c(C#N)c2)C1.
What is the InChIKey of tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is UGZXYCABNKTMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)18-5-4-10(9-18)12-6-11(7-16)13(19)17-8-12/h6,8,10H,4-5,9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 115052581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).