tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate

C12H15FN2O3 — CID 54052137

IUPACtert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1cccnc1F
InChIInChI=1S/C12H15FN2O3/c1-12(2,3)18-11(17)15-7-9(16)8-5-4-6-14-10(8)13/h4-6H,7H2,1-3H3,(H,15,17)
InChIKeyLTQFFCPJXHFZSE-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.93
Rot. Bonds3

About tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate

tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate (PubChem CID 54052137) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate
PubChem CID54052137
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Nametert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1cccnc1F
InChIInChI=1S/C12H15FN2O3/c1-12(2,3)18-11(17)15-7-9(16)8-5-4-6-14-10(8)13/h4-6H,7H2,1-3H3,(H,15,17)
InChIKeyLTQFFCPJXHFZSE-UHFFFAOYSA-N
XLogP1.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyridine-3-carboxylic acid
CID 156529146
tert-butyl N-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]carbamate
CID 165468430
1-(2-fluoro-3-pyridinyl)-2-methoxyethanone
CID 25193879
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
tert-butyl N-[2-[[2-(2-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 89494811
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
tert-butyl N-[4-[2-(diethylamino)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102539931
tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102542254
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
CID 102540759
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[2-(1H-indol-7-yl)-2-oxoethyl]carbamate
CID 161271354

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate (CID 54052137) is tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)c1cccnc1F.
What is the InChIKey of tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate?
The InChIKey is LTQFFCPJXHFZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-12(2,3)18-11(17)15-7-9(16)8-5-4-6-14-10(8)13/h4-6H,7H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate has a molecular weight of 254.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 54052137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).