[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C13H16Cl2N2O3 — CID 7992345

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c1-7(2)8(3)17-11(18)6-20-13(19)9-4-10(14)12(15)16-5-9/h4-5,7-8H,6H2,1-3H3,(H,17,18)/t8-/m1/s1
InChIKeyHQTFDVWNBKCUEM-MRVPVSSYSA-N
MW319.19 g/mol
LogP2.71
Rot. Bonds5

About [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 7992345) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID7992345
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c1-7(2)8(3)17-11(18)6-20-13(19)9-4-10(14)12(15)16-5-9/h4-5,7-8H,6H2,1-3H3,(H,17,18)/t8-/m1/s1
InChIKeyHQTFDVWNBKCUEM-MRVPVSSYSA-N
XLogP2.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 55397258
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021492
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021591
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021673
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021536
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231039
[2-(ethoxycarbonylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021617
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231041
[2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 3908806
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2645737
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2373927
[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2434348

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 7992345) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is CC(C)[C@@H](C)NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is HQTFDVWNBKCUEM-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7(2)8(3)17-11(18)6-20-13(19)9-4-10(14)12(15)16-5-9/h4-5,7-8H,6H2,1-3H3,(H,17,18)/t8-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 319.19 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 7992345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).