tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate

C14H18FN3O4 — CID 118299440

IUPACtert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1ncc(F)cc1C(N)=O
InChIInChI=1S/C14H18FN3O4/c1-14(2,3)22-11(20)5-4-10(19)18-13-9(12(16)21)6-8(15)7-17-13/h6-7H,4-5H2,1-3H3,(H2,16,21)(H,17,18,19)
InChIKeyMBEFGNJHJPIHAN-UHFFFAOYSA-N
MW311.31 g/mol
LogP1.38
Rot. Bonds5

About tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate

tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate (PubChem CID 118299440) has the molecular formula C14H18FN3O4 and a molecular weight of 311.31 g/mol. Its IUPAC name is tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate
PubChem CID118299440
Molecular FormulaC14H18FN3O4
Molecular Weight311.31 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1ncc(F)cc1C(N)=O
InChIInChI=1S/C14H18FN3O4/c1-14(2,3)22-11(20)5-4-10(19)18-13-9(12(16)21)6-8(15)7-17-13/h6-7H,4-5H2,1-3H3,(H2,16,21)(H,17,18,19)
InChIKeyMBEFGNJHJPIHAN-UHFFFAOYSA-N
XLogP1.38
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate (CID 118299440) is tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)Nc1ncc(F)cc1C(N)=O.
What is the InChIKey of tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate?
The InChIKey is MBEFGNJHJPIHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4/c1-14(2,3)22-11(20)5-4-10(19)18-13-9(12(16)21)6-8(15)7-17-13/h6-7H,4-5H2,1-3H3,(H2,16,21)(H,17,18,19).
What are the key properties of tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate?
tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate has a molecular weight of 311.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-carbamoyl-5-fluoro-2-pyridinyl)amino]-4-oxobutanoate is sourced from PubChem (CID 118299440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).