methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride

C11H13ClF3NO3 — CID 171243091

IUPACmethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C11H12F3NO3.ClH/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)18-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H/t9-;/m0./s1
InChIKeyKPJSSWOUYSKGSY-FVGYRXGTSA-N
MW299.68 g/mol
LogP2.57
Rot. Bonds4

About methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride

methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride (PubChem CID 171243091) has the molecular formula C11H13ClF3NO3 and a molecular weight of 299.68 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
PubChem CID171243091
Molecular FormulaC11H13ClF3NO3
Molecular Weight299.68 g/mol
Exact Mass299.05
IUPAC Namemethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C11H12F3NO3.ClH/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)18-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H/t9-;/m0./s1
InChIKeyKPJSSWOUYSKGSY-FVGYRXGTSA-N
XLogP2.57
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl (3R)-3-amino-3-(3-ethoxyphenyl)propanoate;hydrochloride
CID 171248203
(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 171210205
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
CID 7277827
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 168802536

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride (CID 171243091) is methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride is COC(=O)C[C@H](N)c1cccc(OC(F)(F)F)c1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The InChIKey is KPJSSWOUYSKGSY-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12F3NO3.ClH/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)18-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H/t9-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride has a molecular weight of 299.68 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171243091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).