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

C16H17ClFNO4 — CID 170885412

IUPACethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(COc2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C16H17ClFNO4/c1-2-21-16(20)15(19)8-11-3-4-12(23-11)9-22-10-5-6-14(18)13(17)7-10/h3-7,15H,2,8-9,19H2,1H3
InChIKeyWKWBZQURVNKJBC-UHFFFAOYSA-N
MW341.77 g/mol
LogP3.08
Rot. Bonds7

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

ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate (PubChem CID 170885412) has the molecular formula C16H17ClFNO4 and a molecular weight of 341.77 g/mol. Its IUPAC name is ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate
PubChem CID170885412
Molecular FormulaC16H17ClFNO4
Molecular Weight341.77 g/mol
Exact Mass341.08
IUPAC Nameethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(COc2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C16H17ClFNO4/c1-2-21-16(20)15(19)8-11-3-4-12(23-11)9-22-10-5-6-14(18)13(17)7-10/h3-7,15H,2,8-9,19H2,1H3
InChIKeyWKWBZQURVNKJBC-UHFFFAOYSA-N
XLogP3.08
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate
CID 170885387
ethyl 2-amino-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]propanoate
CID 170885417
methyl 2-amino-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]propanoate
CID 170883920
ethyl 2-amino-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]propanoate
CID 170885411
ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride
CID 70109180
methyl 2-amino-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]propanoate
CID 170883905
ethyl 2-amino-3-(2-amino-5-chlorophenyl)propanoate
CID 170884905
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
2-amino-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]propanoic acid
CID 170879752
ethyl 2-amino-3-[5-(trifluoromethyl)furan-2-yl]propanoate
CID 135364882
[5-[(3-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]methanamine
CID 63877646
ethyl 4-[(3-chloro-4-fluorophenyl)methoxy]benzoate
CID 103037722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate (CID 170885412) is ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate is CCOC(=O)C(N)Cc1ccc(COc2ccc(F)c(Cl)c2)o1.
What is the InChIKey of ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate?
The InChIKey is WKWBZQURVNKJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO4/c1-2-21-16(20)15(19)8-11-3-4-12(23-11)9-22-10-5-6-14(18)13(17)7-10/h3-7,15H,2,8-9,19H2,1H3.
What are the key properties of ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate?
ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate has a molecular weight of 341.77 g/mol, XLogP of 3.08, 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-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate is sourced from PubChem (CID 170885412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).