ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride

C15H24ClFN2O2 — CID 171242338

IUPACethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(N(CC)CC)cc1.Cl
InChIInChI=1S/C15H23FN2O2.ClH/c1-4-18(5-2)12-9-7-11(8-10-12)14(17)13(16)15(19)20-6-3;/h7-10,13-14H,4-6,17H2,1-3H3;1H/t13?,14-;/m1./s1
InChIKeyLRHREMFWVKFCBE-BAGZVPGASA-N
MW318.82 g/mol
LogP2.86
Rot. Bonds7

About ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride

ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride (PubChem CID 171242338) has the molecular formula C15H24ClFN2O2 and a molecular weight of 318.82 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride
PubChem CID171242338
Molecular FormulaC15H24ClFN2O2
Molecular Weight318.82 g/mol
Exact Mass318.15
IUPAC Nameethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(N(CC)CC)cc1.Cl
InChIInChI=1S/C15H23FN2O2.ClH/c1-4-18(5-2)12-9-7-11(8-10-12)14(17)13(16)15(19)20-6-3;/h7-10,13-14H,4-6,17H2,1-3H3;1H/t13?,14-;/m1./s1
InChIKeyLRHREMFWVKFCBE-BAGZVPGASA-N
XLogP2.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
CID 171241697
ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 171250617
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
CID 171249187
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
ethyl (3S)-3-amino-2-fluoro-3-(4-trimethylsilyloxyphenyl)propanoate;hydrochloride
CID 171248851
ethyl 2-(4-aminophenyl)-2-[4-(diethylamino)phenyl]acetate
CID 102131623
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
ethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)-2-fluoropropanoate;hydrochloride
CID 171247483
ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride
CID 171240201

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride (CID 171242338) is ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1ccc(N(CC)CC)cc1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride?
The InChIKey is LRHREMFWVKFCBE-BAGZVPGASA-N. The full InChI is InChI=1S/C15H23FN2O2.ClH/c1-4-18(5-2)12-9-7-11(8-10-12)14(17)13(16)15(19)20-6-3;/h7-10,13-14H,4-6,17H2,1-3H3;1H/t13?,14-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride?
ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride has a molecular weight of 318.82 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171242338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).