ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride

C14H21Cl2NO3 — CID 140633514

IUPACethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(Cl)cc(C(C)(C)O)c1.Cl
InChIInChI=1S/C14H20ClNO3.ClH/c1-4-19-13(17)8-12(16)9-5-10(14(2,3)18)7-11(15)6-9;/h5-7,12,18H,4,8,16H2,1-3H3;1H/t12-;/m0./s1
InChIKeyDFMHFSHMNVYFFO-YDALLXLXSA-N
MW322.23 g/mol
LogP2.94
Rot. Bonds5

About ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride

ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride (PubChem CID 140633514) has the molecular formula C14H21Cl2NO3 and a molecular weight of 322.23 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride
PubChem CID140633514
Molecular FormulaC14H21Cl2NO3
Molecular Weight322.23 g/mol
Exact Mass321.09
IUPAC Nameethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(Cl)cc(C(C)(C)O)c1.Cl
InChIInChI=1S/C14H20ClNO3.ClH/c1-4-19-13(17)8-12(16)9-5-10(14(2,3)18)7-11(15)6-9;/h5-7,12,18H,4,8,16H2,1-3H3;1H/t12-;/m0./s1
InChIKeyDFMHFSHMNVYFFO-YDALLXLXSA-N
XLogP2.94
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
CID 140851212
ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate
CID 118242139
2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate
CID 144557116
tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
CID 131875698
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
CID 171233538
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
3-amino-3-(3-chloro-5-methoxyphenyl)propanoic acid;hydrochloride
CID 122714136

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride (CID 140633514) is ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cc(Cl)cc(C(C)(C)O)c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride?
The InChIKey is DFMHFSHMNVYFFO-YDALLXLXSA-N. The full InChI is InChI=1S/C14H20ClNO3.ClH/c1-4-19-13(17)8-12(16)9-5-10(14(2,3)18)7-11(15)6-9;/h5-7,12,18H,4,8,16H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride?
ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride has a molecular weight of 322.23 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 140633514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).