2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid

C16H16BrNO5 — CID 119209498

IUPAC2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc(COc2cccc(Br)c2)o1
InChIInChI=1S/C16H16BrNO5/c1-10(16(20)21)18(2)15(19)14-7-6-13(23-14)9-22-12-5-3-4-11(17)8-12/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyQFIIYVMHKDNHLT-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.17
Rot. Bonds6

About 2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid

2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid (PubChem CID 119209498) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is 2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid
PubChem CID119209498
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Name2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc(COc2cccc(Br)c2)o1
InChIInChI=1S/C16H16BrNO5/c1-10(16(20)21)18(2)15(19)14-7-6-13(23-14)9-22-12-5-3-4-11(17)8-12/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyQFIIYVMHKDNHLT-UHFFFAOYSA-N
XLogP3.17
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid
CID 119191630
5-[(3-bromophenoxy)methyl]-N-(furan-2-ylmethyl)-N-methylfuran-2-carboxamide
CID 55773842
N-(1-aminopropan-2-yl)-5-[(4-bromophenoxy)methyl]-N-methylfuran-2-carboxamide;hydrochloride
CID 119583540
[5-[(3-bromophenoxy)methyl]furan-2-yl]methanamine
CID 62459720
N-methyl-5-[(4-methylphenoxy)methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 42943143
N-methyl-5-(phenoxymethyl)-N-phenylfuran-2-carboxamide
CID 31529020
5-[(3-bromophenoxy)methyl]-N-[phenyl(pyridin-4-yl)methyl]furan-2-carboxamide
CID 55773602
1-[5-[(3-bromophenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 62459188
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 120658923
N,N-dimethyl-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 39001167
methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate
CID 55779946
[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563369

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid (CID 119209498) is 2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1ccc(COc2cccc(Br)c2)o1.
What is the InChIKey of 2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid?
The InChIKey is QFIIYVMHKDNHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-10(16(20)21)18(2)15(19)14-7-6-13(23-14)9-22-12-5-3-4-11(17)8-12/h3-8,10H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid?
2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid has a molecular weight of 382.21 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119209498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).