[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

C15H20BrNO4 — CID 4875746

IUPAC[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc(Br)o1)C(=O)NCC1CCCCC1
InChIInChI=1S/C15H20BrNO4/c1-10(20-15(19)12-7-8-13(16)21-12)14(18)17-9-11-5-3-2-4-6-11/h7-8,10-11H,2-6,9H2,1H3,(H,17,18)
InChIKeyYOQPHOAREOQVNC-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.28
Rot. Bonds5

About [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (PubChem CID 4875746) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
PubChem CID4875746
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc(Br)o1)C(=O)NCC1CCCCC1
InChIInChI=1S/C15H20BrNO4/c1-10(20-15(19)12-7-8-13(16)21-12)14(18)17-9-11-5-3-2-4-6-11/h7-8,10-11H,2-6,9H2,1H3,(H,17,18)
InChIKeyYOQPHOAREOQVNC-UHFFFAOYSA-N
XLogP3.28
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (CID 4875746) is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is CC(OC(=O)c1ccc(Br)o1)C(=O)NCC1CCCCC1.
What is the InChIKey of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The InChIKey is YOQPHOAREOQVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-10(20-15(19)12-7-8-13(16)21-12)14(18)17-9-11-5-3-2-4-6-11/h7-8,10-11H,2-6,9H2,1H3,(H,17,18).
What are the key properties of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate has a molecular weight of 358.23 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 4875746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).