ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate

C11H13FINO2 — CID 171249950

IUPACethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cccc(I)c1
InChIInChI=1S/C11H13FINO2/c1-2-16-11(15)9(12)10(14)7-4-3-5-8(13)6-7/h3-6,9-10H,2,14H2,1H3/t9?,10-/m0/s1
InChIKeyBTDJVNGVXONBOR-AXDSSHIGSA-N
MW337.13 g/mol
LogP2.19
Rot. Bonds4

About ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate

ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate (PubChem CID 171249950) has the molecular formula C11H13FINO2 and a molecular weight of 337.13 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate
PubChem CID171249950
Molecular FormulaC11H13FINO2
Molecular Weight337.13 g/mol
Exact Mass337.00
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cccc(I)c1
InChIInChI=1S/C11H13FINO2/c1-2-16-11(15)9(12)10(14)7-4-3-5-8(13)6-7/h3-6,9-10H,2,14H2,1H3/t9?,10-/m0/s1
InChIKeyBTDJVNGVXONBOR-AXDSSHIGSA-N
XLogP2.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
diethyl 2-(3-iodophenyl)propanedioate
CID 135193492
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
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 (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
CID 171249187
ethyl (3R)-3-amino-3-(4-bromo-3-fluorophenyl)-2-fluoropropanoate
CID 171240248
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247823
ethyl (3S)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171246008

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate (CID 171249950) is ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate is CCOC(=O)C(F)[C@@H](N)c1cccc(I)c1.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate?
The InChIKey is BTDJVNGVXONBOR-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H13FINO2/c1-2-16-11(15)9(12)10(14)7-4-3-5-8(13)6-7/h3-6,9-10H,2,14H2,1H3/t9?,10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate?
ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate has a molecular weight of 337.13 g/mol, XLogP of 2.19, 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-2-fluoro-3-(3-iodophenyl)propanoate is sourced from PubChem (CID 171249950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).