ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate

C9H12ClNO3 — CID 171233148

IUPACethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(Cl)o1
InChIInChI=1S/C9H12ClNO3/c1-2-13-9(12)5-6(11)7-3-4-8(10)14-7/h3-4,6H,2,5,11H2,1H3/t6-/m0/s1
InChIKeyKNAZEPOWUJSGIC-LURJTMIESA-N
MW217.65 g/mol
LogP1.89
Rot. Bonds4

About ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate

ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate (PubChem CID 171233148) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate
PubChem CID171233148
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Nameethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(Cl)o1
InChIInChI=1S/C9H12ClNO3/c1-2-13-9(12)5-6(11)7-3-4-8(10)14-7/h3-4,6H,2,5,11H2,1H3/t6-/m0/s1
InChIKeyKNAZEPOWUJSGIC-LURJTMIESA-N
XLogP1.89
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-(5-ethylfuran-2-yl)propanoate
CID 62345601
1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine
CID 106692476
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
(1S)-1-(5-chlorofuran-2-yl)propan-1-amine
CID 131197963
ethyl (3R)-3-amino-3-(5-chlorofuran-2-yl)-2,2-difluoropropanoate;hydrochloride
CID 171244142
ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005
methyl 2-amino-2-(5-chlorofuran-2-yl)acetate
CID 130062270
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
ethyl (3S)-3-amino-3-(2,6-dichloro-3-pyridinyl)propanoate
CID 171223154

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate (CID 171233148) is ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate is CCOC(=O)C[C@H](N)c1ccc(Cl)o1.
What is the InChIKey of ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate?
The InChIKey is KNAZEPOWUJSGIC-LURJTMIESA-N. The full InChI is InChI=1S/C9H12ClNO3/c1-2-13-9(12)5-6(11)7-3-4-8(10)14-7/h3-4,6H,2,5,11H2,1H3/t6-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate?
ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate has a molecular weight of 217.65 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate is sourced from PubChem (CID 171233148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).