ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate

C11H13ClFNO2 — CID 104980074

IUPACethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(Cl)cc1F
InChIInChI=1S/C11H13ClFNO2/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5,10H,2,6,14H2,1H3/t10-/m0/s1
InChIKeyOGDRHNSAJJVVHU-JTQLQIEISA-N
MW245.68 g/mol
LogP2.43
Rot. Bonds4

About ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate

ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate (PubChem CID 104980074) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
PubChem CID104980074
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Nameethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(Cl)cc1F
InChIInChI=1S/C11H13ClFNO2/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5,10H,2,6,14H2,1H3/t10-/m0/s1
InChIKeyOGDRHNSAJJVVHU-JTQLQIEISA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
(3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide
CID 104980078
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078
ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
CID 21200432
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate (CID 104980074) is ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate is CCOC(=O)C[C@H](N)c1ccc(Cl)cc1F.
What is the InChIKey of ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate?
The InChIKey is OGDRHNSAJJVVHU-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5,10H,2,6,14H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate?
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate has a molecular weight of 245.68 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate is sourced from PubChem (CID 104980074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).