ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate

C16H18BrNO4 — CID 170885387

IUPACethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C16H18BrNO4/c1-2-20-16(19)15(18)9-13-7-8-14(22-13)10-21-12-5-3-11(17)4-6-12/h3-8,15H,2,9-10,18H2,1H3
InChIKeyIREZKASWCLUNTR-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.05
Rot. Bonds7

About ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate

ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate (PubChem CID 170885387) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate
PubChem CID170885387
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Nameethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C16H18BrNO4/c1-2-20-16(19)15(18)9-13-7-8-14(22-13)10-21-12-5-3-11(17)4-6-12/h3-8,15H,2,9-10,18H2,1H3
InChIKeyIREZKASWCLUNTR-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-bromophenoxy)methyl]furan-2-yl]propanoate
CID 170885411
methyl 2-amino-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]propanoate
CID 170883905
ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate
CID 170885412
2-amino-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]propanoic acid
CID 170879752
ethyl 2-amino-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]propanoate
CID 170885417
N-(1-aminopropan-2-yl)-5-[(4-bromophenoxy)methyl]-N-methylfuran-2-carboxamide;hydrochloride
CID 119583540
ethyl 2-amino-3-[5-(trifluoromethyl)furan-2-yl]propanoate
CID 135364882
ethyl 2-amino-4-(4-bromophenoxy)-4-methylpentanoate
CID 116821214
ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride
CID 70109180
ethyl 2-amino-3-(furan-2-yl)propanoate
CID 22608494
N-(2-amino-2-methylpropyl)-5-[(4-bromophenoxy)methyl]furan-2-carboxamide;hydrochloride
CID 119628540
1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]propan-2-amine
CID 170865096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate (CID 170885387) is ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate is CCOC(=O)C(N)Cc1ccc(COc2ccc(Br)cc2)o1.
What is the InChIKey of ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate?
The InChIKey is IREZKASWCLUNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-2-20-16(19)15(18)9-13-7-8-14(22-13)10-21-12-5-3-11(17)4-6-12/h3-8,15H,2,9-10,18H2,1H3.
What are the key properties of ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate?
ethyl 2-amino-3-[5-[(4-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-[(4-bromophenoxy)methyl]furan-2-yl]propanoate is sourced from PubChem (CID 170885387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).