[2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C15H18Cl2N2O3 — CID 2433205

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CCCCCC1
InChIInChI=1S/C15H18Cl2N2O3/c16-12-7-10(8-18-14(12)17)15(21)22-9-13(20)19-11-5-3-1-2-4-6-11/h7-8,11H,1-6,9H2,(H,19,20)
InChIKeyQYYDITFQKURFKC-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.38
Rot. Bonds4

About [2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2433205) has the molecular formula C15H18Cl2N2O3 and a molecular weight of 345.23 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2433205
Molecular FormulaC15H18Cl2N2O3
Molecular Weight345.23 g/mol
Exact Mass344.07
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CCCCCC1
InChIInChI=1S/C15H18Cl2N2O3/c16-12-7-10(8-18-14(12)17)15(21)22-9-13(20)19-11-5-3-1-2-4-6-11/h7-8,11H,1-6,9H2,(H,19,20)
InChIKeyQYYDITFQKURFKC-UHFFFAOYSA-N
XLogP3.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.38
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

(Cycloheptylcarbamoyl)methyl 2-aminopyridine-3-carboxylate
CID 8147464
{[(4-Fluorophenyl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2099259
[2-(Cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2351060
2-(4-Methylpiperidin-1-yl)-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 2355374
[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
Methyl 2-[2-(6-chloropyridine-3-carbonyloxy)acetamido]acetate
CID 2423776
[2-(Tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2432404
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2436130
2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2634355
[1-(Tert-butylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 3227640
2-(Azepan-1-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 3257359
[Cyclohexyl(methyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 3693761

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2433205) is [2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is QYYDITFQKURFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3/c16-12-7-10(8-18-14(12)17)15(21)22-9-13(20)19-11-5-3-1-2-4-6-11/h7-8,11H,1-6,9H2,(H,19,20).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 345.23 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2433205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).