methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate

C14H17BrN2O3 — CID 115669882

IUPACmethyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(Br)nc2)CC1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)9-2-5-11(6-3-9)17-13(18)10-4-7-12(15)16-8-10/h4,7-9,11H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyWSCKSRGGURKVDB-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.31
Rot. Bonds3

About methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate

methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 115669882) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID115669882
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Namemethyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(Br)nc2)CC1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)9-2-5-11(6-3-9)17-13(18)10-4-7-12(15)16-8-10/h4,7-9,11H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyWSCKSRGGURKVDB-UHFFFAOYSA-N
XLogP2.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.31
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

methyl 4-[(6-chloropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 115617107
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617185
6-bromo-N-(1-propan-2-ylpiperidin-4-yl)pyridine-3-carboxamide
CID 66462526
methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617105
methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 106855282
methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 112690033
N-[4-(cyclopropylcarbamoyl)phenyl]-6-methoxypyridine-3-carboxamide
CID 51300111
methyl 4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexane-1-carboxylate
CID 67844920
methyl 4-[(3-methoxybenzoyl)amino]cyclohexane-1-carboxylate
CID 115617221
methyl 4-(thiadiazole-5-carbonylamino)cyclohexane-1-carboxylate
CID 113232923
6-bromo-N-(2,3-dimethylcyclohexyl)pyridine-3-carboxamide
CID 66463063

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate (CID 115669882) is methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2ccc(Br)nc2)CC1.
What is the InChIKey of methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is WSCKSRGGURKVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-20-14(19)9-2-5-11(6-3-9)17-13(18)10-4-7-12(15)16-8-10/h4,7-9,11H,2-3,5-6H2,1H3,(H,17,18).
What are the key properties of methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 341.21 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 115669882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).