ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate

C19H18FNO2 — CID 171245373

IUPACethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H18FNO2/c1-2-23-19(22)17(20)18(21)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h3-11,17-18H,2,21H2,1H3/t17?,18-/m0/s1
InChIKeyIAQOHMFDAUBYKW-ZVAWYAOSSA-N
MW311.36 g/mol
LogP3.89
Rot. Bonds4

About ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate

ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate (PubChem CID 171245373) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate
PubChem CID171245373
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Nameethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H18FNO2/c1-2-23-19(22)17(20)18(21)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h3-11,17-18H,2,21H2,1H3/t17?,18-/m0/s1
InChIKeyIAQOHMFDAUBYKW-ZVAWYAOSSA-N
XLogP3.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2-fluoropropanoate
CID 171250846
ethyl 2-anthracen-9-yl-2-methoxyacetate
CID 10424514
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
ethyl (3R)-3-amino-3-anthracen-9-ylpropanoate;hydrochloride
CID 171197606
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate
CID 11274007
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
CID 171239073
ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
CID 171252086
ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
CID 171248065
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
CID 171249187

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate (CID 171245373) is ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate is CCOC(=O)C(F)[C@@H](N)c1c2ccccc2cc2ccccc12.
What is the InChIKey of ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate?
The InChIKey is IAQOHMFDAUBYKW-ZVAWYAOSSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-2-23-19(22)17(20)18(21)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h3-11,17-18H,2,21H2,1H3/t17?,18-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate?
ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate has a molecular weight of 311.36 g/mol, XLogP of 3.89, 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-anthracen-9-yl-2-fluoropropanoate is sourced from PubChem (CID 171245373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).