[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate

C15H12Cl2N2O3 — CID 2626127

IUPAC[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESC[C@H](OC(=O)c1ccncc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H12Cl2N2O3/c1-9(22-15(21)10-4-6-18-7-5-10)14(20)19-13-8-11(16)2-3-12(13)17/h2-9H,1H3,(H,19,20)/t9-/m0/s1
InChIKeySPHYFEWYGPBNKU-VIFPVBQESA-N
MW339.18 g/mol
LogP3.57
Rot. Bonds4

About [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate (PubChem CID 2626127) has the molecular formula C15H12Cl2N2O3 and a molecular weight of 339.18 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
PubChem CID2626127
Molecular FormulaC15H12Cl2N2O3
Molecular Weight339.18 g/mol
Exact Mass338.02
IUPAC Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESC[C@H](OC(=O)c1ccncc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H12Cl2N2O3/c1-9(22-15(21)10-4-6-18-7-5-10)14(20)19-13-8-11(16)2-3-12(13)17/h2-9H,1H3,(H,19,20)/t9-/m0/s1
InChIKeySPHYFEWYGPBNKU-VIFPVBQESA-N
XLogP3.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2437550
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2625888
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23802999
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803895
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2669049
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678644
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 55374936
[1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23831746

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate (CID 2626127) is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The canonical SMILES for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate is C[C@H](OC(=O)c1ccncc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The InChIKey is SPHYFEWYGPBNKU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12Cl2N2O3/c1-9(22-15(21)10-4-6-18-7-5-10)14(20)19-13-8-11(16)2-3-12(13)17/h2-9H,1H3,(H,19,20)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate has a molecular weight of 339.18 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 2626127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).