[(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate

C15H12Cl2N2O3 — CID 94821905

IUPAC[(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(C(N)=O)cn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N2O3/c1-8(9-2-4-11(16)12(17)6-9)22-15(21)13-5-3-10(7-19-13)14(18)20/h2-8H,1H3,(H2,18,20)/t8-/m0/s1
InChIKeyTZLNQFKDXOULOV-QMMMGPOBSA-N
MW339.18 g/mol
LogP3.41
Rot. Bonds4

About [(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate

[(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate (PubChem CID 94821905) has the molecular formula C15H12Cl2N2O3 and a molecular weight of 339.18 g/mol. Its IUPAC name is [(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate
PubChem CID94821905
Molecular FormulaC15H12Cl2N2O3
Molecular Weight339.18 g/mol
Exact Mass338.02
IUPAC Name[(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(C(N)=O)cn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N2O3/c1-8(9-2-4-11(16)12(17)6-9)22-15(21)13-5-3-10(7-19-13)14(18)20/h2-8H,1H3,(H2,18,20)/t8-/m0/s1
InChIKeyTZLNQFKDXOULOV-QMMMGPOBSA-N
XLogP3.41
TPSA82.28 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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate?
The IUPAC name of [(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate (CID 94821905) is [(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate.
What is the SMILES notation for [(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate?
The canonical SMILES for [(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate is C[C@H](OC(=O)c1ccc(C(N)=O)cn1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate?
The InChIKey is TZLNQFKDXOULOV-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3/c1-8(9-2-4-11(16)12(17)6-9)22-15(21)13-5-3-10(7-19-13)14(18)20/h2-8H,1H3,(H2,18,20)/t8-/m0/s1.
What are the key properties of [(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate?
[(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate has a molecular weight of 339.18 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate is sourced from PubChem (CID 94821905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).