ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate

C16H18BrNO4 — CID 170885411

IUPACethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(COc2ccccc2Br)o1
InChIInChI=1S/C16H18BrNO4/c1-2-20-16(19)14(18)9-11-7-8-12(22-11)10-21-15-6-4-3-5-13(15)17/h3-8,14H,2,9-10,18H2,1H3
InChIKeyRWOOGGSACSCRJL-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.05
Rot. Bonds7

About ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate

ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate (PubChem CID 170885411) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate
PubChem CID170885411
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Nameethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(COc2ccccc2Br)o1
InChIInChI=1S/C16H18BrNO4/c1-2-20-16(19)14(18)9-11-7-8-12(22-11)10-21-15-6-4-3-5-13(15)17/h3-8,14H,2,9-10,18H2,1H3
InChIKeyRWOOGGSACSCRJL-UHFFFAOYSA-N
XLogP3.05
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]propanoate
CID 170885417
ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate
CID 170885387
ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate
CID 170885412
5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43476801
5-[(2-bromophenoxy)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide
CID 19450396
ethyl 2-amino-3-(furan-2-yl)propanoate
CID 22608494
ethyl 2-amino-3-[5-(trifluoromethyl)furan-2-yl]propanoate
CID 135364882
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565021
5-[(2-bromophenoxy)methyl]-N,N-bis(prop-2-enyl)furan-2-carboxamide
CID 35525159
N-(4-acetamidophenyl)-5-[(2-bromophenoxy)methyl]furan-2-carboxamide
CID 1002606
5-[(2-bromophenoxy)methyl]-N-(2,3-dimethylphenyl)furan-2-carboxamide
CID 19448612

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate (CID 170885411) is ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate is CCOC(=O)C(N)Cc1ccc(COc2ccccc2Br)o1.
What is the InChIKey of ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate?
The InChIKey is RWOOGGSACSCRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-2-20-16(19)14(18)9-11-7-8-12(22-11)10-21-15-6-4-3-5-13(15)17/h3-8,14H,2,9-10,18H2,1H3.
What are the key properties of ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate?
ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate has a molecular weight of 368.23 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate is sourced from PubChem (CID 170885411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).