methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate

C13H16BrNO4 — CID 106855282

IUPACmethyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccoc2Br)CC1
InChIInChI=1S/C13H16BrNO4/c1-18-13(17)8-2-4-9(5-3-8)15-12(16)10-6-7-19-11(10)14/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyACKSKRHMFIBIRR-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.50
Rot. Bonds3

About methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate

methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 106855282) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID106855282
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccoc2Br)CC1
InChIInChI=1S/C13H16BrNO4/c1-18-13(17)8-2-4-9(5-3-8)15-12(16)10-6-7-19-11(10)14/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyACKSKRHMFIBIRR-UHFFFAOYSA-N
XLogP2.50
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(4-ethylcyclohexyl)furan-3-carboxamide
CID 106853765
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
2-bromo-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]furan-3-carboxamide
CID 106854282
methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 112690033
2-bromo-N-(3-methylcyclohexyl)furan-3-carboxamide
CID 106852600
2-bromo-N-(1-methylpyrrolidin-3-yl)furan-3-carboxamide
CID 106853762
methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617105
methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate
CID 114345140
methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 115669882
2-bromo-N-(2-methylpiperidin-4-yl)furan-3-carboxamide
CID 106995322
ethyl 4-[(2-chlorofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 106685563
methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617185

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate (CID 106855282) is methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2ccoc2Br)CC1.
What is the InChIKey of methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is ACKSKRHMFIBIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-18-13(17)8-2-4-9(5-3-8)15-12(16)10-6-7-19-11(10)14/h6-9H,2-5H2,1H3,(H,15,16).
What are the key properties of methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 106855282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).