tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate

C20H22N2O4 — CID 86674244

IUPACtert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1ccc(-c2ccccc2C=O)cn1
InChIInChI=1S/C20H22N2O4/c1-20(2,3)26-18(24)10-11-21-19(25)17-9-8-14(12-22-17)16-7-5-4-6-15(16)13-23/h4-9,12-13H,10-11H2,1-3H3,(H,21,25)
InChIKeyROYYKELREDBRJE-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate

tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate (PubChem CID 86674244) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate
PubChem CID86674244
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nametert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1ccc(-c2ccccc2C=O)cn1
InChIInChI=1S/C20H22N2O4/c1-20(2,3)26-18(24)10-11-21-19(25)17-9-8-14(12-22-17)16-7-5-4-6-15(16)13-23/h4-9,12-13H,10-11H2,1-3H3,(H,21,25)
InChIKeyROYYKELREDBRJE-UHFFFAOYSA-N
XLogP3.02
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[5-(4-chloro-2-formylphenyl)pyridine-2-carbonyl]amino]propanoate
CID 86674245
tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate
CID 69058505
ethyl 3-[[5-[2-formyl-3-methyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
CID 86674283
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006
ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 159197439
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309
ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
CID 86674290
tert-butyl 3-(pyrimidin-2-ylamino)propanoate
CID 141113338
tert-butyl N-[3-oxo-3-[3-(pyridine-2-carbonylamino)propylamino]propyl]carbamate
CID 108921655
tert-butyl 3-(2-fluoroanilino)propanoate
CID 19023587
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate
CID 171804919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate (CID 86674244) is tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)c1ccc(-c2ccccc2C=O)cn1.
What is the InChIKey of tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate?
The InChIKey is ROYYKELREDBRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-20(2,3)26-18(24)10-11-21-19(25)17-9-8-14(12-22-17)16-7-5-4-6-15(16)13-23/h4-9,12-13H,10-11H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate?
tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate has a molecular weight of 354.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 86674244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).