ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride

C20H25ClFNO3 — CID 171251177

IUPACethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(C)c(OCc2ccccc2)c(C)c1.Cl
InChIInChI=1S/C20H24FNO3.ClH/c1-4-24-20(23)17(21)18(22)16-10-13(2)19(14(3)11-16)25-12-15-8-6-5-7-9-15;/h5-11,17-18H,4,12,22H2,1-3H3;1H/t17?,18-;/m0./s1
InChIKeyHKRUEWDFDOKPEA-SZOUEMSFSA-N
MW381.88 g/mol
LogP4.21
Rot. Bonds7

About ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride (PubChem CID 171251177) has the molecular formula C20H25ClFNO3 and a molecular weight of 381.88 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride
PubChem CID171251177
Molecular FormulaC20H25ClFNO3
Molecular Weight381.88 g/mol
Exact Mass381.15
IUPAC Nameethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(C)c(OCc2ccccc2)c(C)c1.Cl
InChIInChI=1S/C20H24FNO3.ClH/c1-4-24-20(23)17(21)18(22)16-10-13(2)19(14(3)11-16)25-12-15-8-6-5-7-9-15;/h5-11,17-18H,4,12,22H2,1-3H3;1H/t17?,18-;/m0./s1
InChIKeyHKRUEWDFDOKPEA-SZOUEMSFSA-N
XLogP4.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride 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-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171250179
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171234012
(1S,2R)-2-amino-1-cyclopropyl-2-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171265367
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
CID 171214379
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214381
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
(1R,2S)-2-amino-1-cyclopentyl-2-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171271044
(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171234069
methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251160
(4S)-4-amino-4-(3,5-dimethyl-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171234071
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312680

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride (CID 171251177) is ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1cc(C)c(OCc2ccccc2)c(C)c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride?
The InChIKey is HKRUEWDFDOKPEA-SZOUEMSFSA-N. The full InChI is InChI=1S/C20H24FNO3.ClH/c1-4-24-20(23)17(21)18(22)16-10-13(2)19(14(3)11-16)25-12-15-8-6-5-7-9-15;/h5-11,17-18H,4,12,22H2,1-3H3;1H/t17?,18-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride has a molecular weight of 381.88 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171251177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).