methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride

C16H18ClNO3 — CID 171249296

IUPACmethyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1ccc(Oc2ccccc2)cc1.Cl
InChIInChI=1S/C16H17NO3.ClH/c1-19-16(18)11-15(17)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13;/h2-10,15H,11,17H2,1H3;1H/t15-;/m1./s1
InChIKeyCATKWUWSVYWFRZ-XFULWGLBSA-N
MW307.78 g/mol
LogP3.46
Rot. Bonds5

About methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride

methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride (PubChem CID 171249296) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
PubChem CID171249296
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Namemethyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1ccc(Oc2ccccc2)cc1.Cl
InChIInChI=1S/C16H17NO3.ClH/c1-19-16(18)11-15(17)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13;/h2-10,15H,11,17H2,1H3;1H/t15-;/m1./s1
InChIKeyCATKWUWSVYWFRZ-XFULWGLBSA-N
XLogP3.46
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate
CID 171242566
methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate
CID 171238957
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
CID 174705729
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride
CID 162344784

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride (CID 171249296) is methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride is COC(=O)C[C@@H](N)c1ccc(Oc2ccccc2)cc1.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride?
The InChIKey is CATKWUWSVYWFRZ-XFULWGLBSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c1-19-16(18)11-15(17)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13;/h2-10,15H,11,17H2,1H3;1H/t15-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride?
methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171249296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).