ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate

C11H13ClFNO2 — CID 171246110

IUPACethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cccc(Cl)c1
InChIInChI=1S/C11H13ClFNO2/c1-2-16-11(15)9(13)10(14)7-4-3-5-8(12)6-7/h3-6,9-10H,2,14H2,1H3/t9?,10-/m0/s1
InChIKeyMCYRSNLVYMABGR-AXDSSHIGSA-N
MW245.68 g/mol
LogP2.24
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate

ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate (PubChem CID 171246110) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
PubChem CID171246110
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Nameethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cccc(Cl)c1
InChIInChI=1S/C11H13ClFNO2/c1-2-16-11(15)9(13)10(14)7-4-3-5-8(12)6-7/h3-6,9-10H,2,14H2,1H3/t9?,10-/m0/s1
InChIKeyMCYRSNLVYMABGR-AXDSSHIGSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate
CID 171249950
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
CID 171247936
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536
ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247191
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
propyl 2-(3-chlorophenyl)-2-fluoroacetate
CID 74325018
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate (CID 171246110) is ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate is CCOC(=O)C(F)[C@@H](N)c1cccc(Cl)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate?
The InChIKey is MCYRSNLVYMABGR-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-2-16-11(15)9(13)10(14)7-4-3-5-8(12)6-7/h3-6,9-10H,2,14H2,1H3/t9?,10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate?
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate has a molecular weight of 245.68 g/mol, XLogP of 2.24, 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-(3-chlorophenyl)-2-fluoropropanoate is sourced from PubChem (CID 171246110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).