[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate

C16H15ClN2O3 — CID 8904838

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)ccn2)cc1
InChIInChI=1S/C16H15ClN2O3/c1-10-3-5-13(6-4-10)19-15(20)11(2)22-16(21)14-9-12(17)7-8-18-14/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyKYOBZAFDTWDJHU-LLVKDONJSA-N
MW318.76 g/mol
LogP3.23
Rot. Bonds4

About [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate (PubChem CID 8904838) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
PubChem CID8904838
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)ccn2)cc1
InChIInChI=1S/C16H15ClN2O3/c1-10-3-5-13(6-4-10)19-15(20)11(2)22-16(21)14-9-12(17)7-8-18-14/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyKYOBZAFDTWDJHU-LLVKDONJSA-N
XLogP3.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate
CID 8905524
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477255
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887941
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864414
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 8854034
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 8854260
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chloropyridine-2-carboxylate
CID 8904885
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568149
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8570792
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate
CID 23999712

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate (CID 8904838) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)ccn2)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate?
The InChIKey is KYOBZAFDTWDJHU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10-3-5-13(6-4-10)19-15(20)11(2)22-16(21)14-9-12(17)7-8-18-14/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8904838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).