1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C13H16BrNO4 — CID 113309573

IUPAC1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1ccc(Br)o1
InChIInChI=1S/C13H16BrNO4/c14-10-5-4-9(19-10)11(16)15-8-13(12(17)18)6-2-1-3-7-13/h4-5H,1-3,6-8H2,(H,15,16)(H,17,18)
InChIKeyPFUCTDAXSGVYAU-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.81
Rot. Bonds4

About 1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 113309573) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID113309573
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1ccc(Br)o1
InChIInChI=1S/C13H16BrNO4/c14-10-5-4-9(19-10)11(16)15-8-13(12(17)18)6-2-1-3-7-13/h4-5H,1-3,6-8H2,(H,15,16)(H,17,18)
InChIKeyPFUCTDAXSGVYAU-UHFFFAOYSA-N
XLogP2.81
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361990
5-bromo-N-[[1-(dimethylamino)cyclohexyl]methyl]furan-2-carboxamide
CID 17010723
1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115435645
5-bromo-N-[(4-methyloxan-4-yl)methyl]furan-2-carboxamide
CID 91914813
1-[[(4-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369298
1-[[[4-(aminomethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433634
1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545011
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309582
1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543696
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362285
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81367156
1-[[(5-bromo-2-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435679

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 113309573) is 1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)c1ccc(Br)o1.
What is the InChIKey of 1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PFUCTDAXSGVYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c14-10-5-4-9(19-10)11(16)15-8-13(12(17)18)6-2-1-3-7-13/h4-5H,1-3,6-8H2,(H,15,16)(H,17,18).
What are the key properties of 1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 330.18 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113309573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).