methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate

C13H16BrNO4 — CID 112690033

IUPACmethyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C13H16BrNO4/c1-18-13(17)8-2-4-9(5-3-8)15-12(16)10-6-7-11(14)19-10/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyDABCVJGMCNJPIY-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.50
Rot. Bonds3

About methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate

methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 112690033) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID112690033
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C13H16BrNO4/c1-18-13(17)8-2-4-9(5-3-8)15-12(16)10-6-7-11(14)19-10/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyDABCVJGMCNJPIY-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

5-bromo-N-cyclododecylfuran-2-carboxamide
CID 2072742
N-(4-aminocyclohexyl)-5-bromofuran-2-carboxamide;hydrochloride
CID 119474938
5-bromo-N-[4-[[4-[(5-bromofuran-2-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]furan-2-carboxamide
CID 1083377
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
5-bromo-N-[4-(2-methylbutan-2-yl)cyclohexyl]furan-2-carboxamide
CID 18272889
methyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-4-carboxylate
CID 51166514
methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 106855282
5-bromo-N-(1-cyclopropylpiperidin-4-yl)furan-2-carboxamide
CID 60730594
5-bromo-N-[4-(cyclopropylcarbamoyl)phenyl]furan-2-carboxamide
CID 51299744
4-[(5-bromofuran-2-carbonyl)amino]-N,N-dimethylpiperidine-1-carboxamide
CID 108560310
5-bromo-N-(3,3,5,5-tetramethylcyclohexyl)furan-2-carboxamide
CID 103966929
methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617105

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate (CID 112690033) is methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is DABCVJGMCNJPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-18-13(17)8-2-4-9(5-3-8)15-12(16)10-6-7-11(14)19-10/h6-9H,2-5H2,1H3,(H,15,16).
What are the key properties of methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(5-bromofuran-2-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-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 112690033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).