methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride

C19H24ClNO3 — CID 171243427

IUPACmethyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C19H23NO3.ClH/c1-19(2,18(21)22-3)17(20)15-9-11-16(12-10-15)23-13-14-7-5-4-6-8-14;/h4-12,17H,13,20H2,1-3H3;1H/t17-;/m1./s1
InChIKeySKFHIOBSCYGRFU-UNTBIKODSA-N
MW349.86 g/mol
LogP3.89
Rot. Bonds6

About methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride

methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride (PubChem CID 171243427) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
PubChem CID171243427
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Namemethyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C19H23NO3.ClH/c1-19(2,18(21)22-3)17(20)15-9-11-16(12-10-15)23-13-14-7-5-4-6-8-14;/h4-12,17H,13,20H2,1-3H3;1H/t17-;/m1./s1
InChIKeySKFHIOBSCYGRFU-UNTBIKODSA-N
XLogP3.89
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
(1S)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243441
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171240144
methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251160
methyl (2R,3R)-3-hydroxy-2-methyl-2-phenyl-3-(4-phenylmethoxyphenyl)propanoate
CID 95654466
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
2,2,2-trichloro-1-(4-phenylmethoxyphenyl)ethanamine
CID 56614966
methyl 2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetate
CID 563862
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride (CID 171243427) is methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1ccc(OCc2ccccc2)cc1.Cl.
What is the InChIKey of methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
The InChIKey is SKFHIOBSCYGRFU-UNTBIKODSA-N. The full InChI is InChI=1S/C19H23NO3.ClH/c1-19(2,18(21)22-3)17(20)15-9-11-16(12-10-15)23-13-14-7-5-4-6-8-14;/h4-12,17H,13,20H2,1-3H3;1H/t17-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride has a molecular weight of 349.86 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171243427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).