tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate

C13H16F2N2O3 — CID 107470506

IUPACtert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccnc(F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H16F2N2O3/c1-7(12(19)20-13(2,3)4)17-11(18)8-5-6-16-10(15)9(8)14/h5-7H,1-4H3,(H,17,18)/t7-/m0/s1
InChIKeyGTHAEODJGLCELA-ZETCQYMHSA-N
MW286.28 g/mol
LogP1.82
Rot. Bonds3

About tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate

tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate (PubChem CID 107470506) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate
PubChem CID107470506
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Nametert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccnc(F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H16F2N2O3/c1-7(12(19)20-13(2,3)4)17-11(18)8-5-6-16-10(15)9(8)14/h5-7H,1-4H3,(H,17,18)/t7-/m0/s1
InChIKeyGTHAEODJGLCELA-ZETCQYMHSA-N
XLogP1.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.82
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

N-(3,3-dimethylbutan-2-yl)-2,3-difluoropyridine-4-carboxamide
CID 91636239
tert-butyl (2S)-2-[(2-chloropyridine-4-carbonyl)amino]propanoate
CID 103822368
tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate
CID 103774609
tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate
CID 80998906
tert-butyl (2R)-2-[(5-fluoro-2-methylbenzoyl)amino]propanoate
CID 81003388
2,3-difluoro-N-hexan-2-ylpyridine-4-carboxamide
CID 105381129
tert-butyl 2-(pyridazine-4-carbonylamino)propanoate
CID 154674168
N-(1-cyclopropylethyl)-2,3-difluoropyridine-4-carboxamide
CID 105380375
tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate
CID 81003907
tert-butyl (2S)-2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]propanoate
CID 103873980
methyl (2S)-2-[(2-fluoropyridine-3-carbonyl)amino]propanoate
CID 107358613
N-(1-cyclopentylethyl)-2,3-difluoropyridine-4-carboxamide
CID 105381268

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate (CID 107470506) is tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate is C[C@H](NC(=O)c1ccnc(F)c1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate?
The InChIKey is GTHAEODJGLCELA-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-7(12(19)20-13(2,3)4)17-11(18)8-5-6-16-10(15)9(8)14/h5-7H,1-4H3,(H,17,18)/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate?
tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate has a molecular weight of 286.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate is sourced from PubChem (CID 107470506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).