[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate

C16H14ClFN2O4 — CID 40753405

IUPAC[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C16H14ClFN2O4/c1-9(15(21)20-11-4-5-13(18)12(17)7-11)24-16(22)10-3-6-14(23-2)19-8-10/h3-9H,1-2H3,(H,20,21)/t9-/m1/s1
InChIKeyQQBXKJDNCHGAKU-SECBINFHSA-N
MW352.75 g/mol
LogP3.07
Rot. Bonds5

About [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate

[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate (PubChem CID 40753405) has the molecular formula C16H14ClFN2O4 and a molecular weight of 352.75 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
PubChem CID40753405
Molecular FormulaC16H14ClFN2O4
Molecular Weight352.75 g/mol
Exact Mass352.06
IUPAC Name[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C16H14ClFN2O4/c1-9(15(21)20-11-4-5-13(18)12(17)7-11)24-16(22)10-3-6-14(23-2)19-8-10/h3-9H,1-2H3,(H,20,21)/t9-/m1/s1
InChIKeyQQBXKJDNCHGAKU-SECBINFHSA-N
XLogP3.07
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23887988
[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 6-methoxypyridine-3-carboxylate
CID 71899204
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619600
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 8021503
[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 1342583
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578440
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172219
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172217
[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23773848
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017680
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate?
The IUPAC name of [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate (CID 40753405) is [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate is COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate?
The InChIKey is QQBXKJDNCHGAKU-SECBINFHSA-N. The full InChI is InChI=1S/C16H14ClFN2O4/c1-9(15(21)20-11-4-5-13(18)12(17)7-11)24-16(22)10-3-6-14(23-2)19-8-10/h3-9H,1-2H3,(H,20,21)/t9-/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate?
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate has a molecular weight of 352.75 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate is sourced from PubChem (CID 40753405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).