ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate

C12H16ClNO3 — CID 171211149

IUPACethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](N)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C12H16ClNO3/c1-3-17-12(15)7-10(14)8-4-5-9(13)11(6-8)16-2/h4-6,10H,3,7,14H2,1-2H3/t10-/m1/s1
InChIKeySLWMQNMMKZYXEJ-SNVBAGLBSA-N
MW257.72 g/mol
LogP2.30
Rot. Bonds5

About ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate

ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate (PubChem CID 171211149) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate
PubChem CID171211149
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Nameethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](N)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C12H16ClNO3/c1-3-17-12(15)7-10(14)8-4-5-9(13)11(6-8)16-2/h4-6,10H,3,7,14H2,1-2H3/t10-/m1/s1
InChIKeySLWMQNMMKZYXEJ-SNVBAGLBSA-N
XLogP2.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
ethyl 5-amino-5-(3-chloro-4-methoxyphenyl)pentanoate
CID 54927618
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
(1R)-1-(4-chloro-3-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171211117
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl (2R)-2-amino-2-(4-chloro-3-methoxyphenyl)acetate
CID 171230748
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706
(4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171230755
1-(4-chloro-3-methoxyphenyl)decan-1-amine
CID 105006970

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate (CID 171211149) is ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate is CCOC(=O)C[C@@H](N)c1ccc(Cl)c(OC)c1.
What is the InChIKey of ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate?
The InChIKey is SLWMQNMMKZYXEJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-3-17-12(15)7-10(14)8-4-5-9(13)11(6-8)16-2/h4-6,10H,3,7,14H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate?
ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate has a molecular weight of 257.72 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate is sourced from PubChem (CID 171211149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).