[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C18H18Cl2N2O3 — CID 8021536

IUPAC[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCC[C@@H](NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1)c1ccc(C)cc1
InChIInChI=1S/C18H18Cl2N2O3/c1-3-15(12-6-4-11(2)5-7-12)22-16(23)10-25-18(24)13-8-14(19)17(20)21-9-13/h4-9,15H,3,10H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyOTIBSIZAMWXXES-OAHLLOKOSA-N
MW381.26 g/mol
LogP4.12
Rot. Bonds6

About [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 8021536) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID8021536
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCC[C@@H](NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1)c1ccc(C)cc1
InChIInChI=1S/C18H18Cl2N2O3/c1-3-15(12-6-4-11(2)5-7-12)22-16(23)10-25-18(24)13-8-14(19)17(20)21-9-13/h4-9,15H,3,10H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyOTIBSIZAMWXXES-OAHLLOKOSA-N
XLogP4.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.12
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-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723994
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021492
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671273
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 7992345
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7781004
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013124
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764877
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662833
[2-(ethoxycarbonylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021617
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021790
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697847
2-(2,5-dichlorophenoxy)-N-[1-(4-methylphenyl)propyl]acetamide
CID 17328353

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 8021536) is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is CC[C@@H](NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is OTIBSIZAMWXXES-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-3-15(12-6-4-11(2)5-7-12)22-16(23)10-25-18(24)13-8-14(19)17(20)21-9-13/h4-9,15H,3,10H2,1-2H3,(H,22,23)/t15-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 381.26 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 8021536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).