[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate

C16H19Cl2N3O4 — CID 8021667

IUPAC[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
SMILESC[C@@H](OC(=O)c1cnc(Cl)c(Cl)c1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C16H19Cl2N3O4/c1-9(25-15(23)10-7-12(17)13(18)19-8-10)14(22)21-16(24)20-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,20,21,22,24)/t9-/m1/s1
InChIKeyYMSHOGMIQVWVFM-SECBINFHSA-N
MW388.25 g/mol
LogP3.09
Rot. Bonds4

About [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 8021667) has the molecular formula C16H19Cl2N3O4 and a molecular weight of 388.25 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
PubChem CID8021667
Molecular FormulaC16H19Cl2N3O4
Molecular Weight388.25 g/mol
Exact Mass387.08
IUPAC Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
SMILESC[C@@H](OC(=O)c1cnc(Cl)c(Cl)c1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C16H19Cl2N3O4/c1-9(25-15(23)10-7-12(17)13(18)19-8-10)14(22)21-16(24)20-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,20,21,22,24)/t9-/m1/s1
InChIKeyYMSHOGMIQVWVFM-SECBINFHSA-N
XLogP3.09
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 51730287
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 98929416
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749163
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 7722733
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012760
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133587
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 55358871
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 1H-pyrazole-5-carboxylate
CID 46428855
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2628800
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738486
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7506538

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate (CID 8021667) is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate is C[C@@H](OC(=O)c1cnc(Cl)c(Cl)c1)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is YMSHOGMIQVWVFM-SECBINFHSA-N. The full InChI is InChI=1S/C16H19Cl2N3O4/c1-9(25-15(23)10-7-12(17)13(18)19-8-10)14(22)21-16(24)20-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,20,21,22,24)/t9-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate?
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 388.25 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 8021667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).