[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate

C17H16Cl2N2O4 — CID 2495102

IUPAC[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H16Cl2N2O4/c1-3-24-16-11(6-5-9-20-16)17(23)25-10(2)15(22)21-13-8-4-7-12(18)14(13)19/h4-10H,3H2,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyAPHYUAKAQKJVIG-JTQLQIEISA-N
MW383.23 g/mol
LogP3.97
Rot. Bonds6

About [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2495102) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
PubChem CID2495102
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H16Cl2N2O4/c1-3-24-16-11(6-5-9-20-16)17(23)25-10(2)15(22)21-13-8-4-7-12(18)14(13)19/h4-10H,3H2,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyAPHYUAKAQKJVIG-JTQLQIEISA-N
XLogP3.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497861
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497669
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 16524369
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2625888
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497854
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 47003953
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-amino-3-chlorobenzoate
CID 24531329
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 41013621
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 42963207
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2359410
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477035
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 4004793

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate (CID 2495102) is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is APHYUAKAQKJVIG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-3-24-16-11(6-5-9-20-16)17(23)25-10(2)15(22)21-13-8-4-7-12(18)14(13)19/h4-10H,3H2,1-2H3,(H,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 383.23 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2495102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).