methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate

C12H17ClN2O2 — CID 171250563

IUPACmethyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(N(C)C)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-15(2)8-4-5-9(10(13)6-8)11(14)7-12(16)17-3/h4-6,11H,7,14H2,1-3H3/t11-/m1/s1
InChIKeyRCXWFVYPLASTEH-LLVKDONJSA-N
MW256.73 g/mol
LogP1.97
Rot. Bonds4

About methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate

methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate (PubChem CID 171250563) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate
PubChem CID171250563
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Namemethyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(N(C)C)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-15(2)8-4-5-9(10(13)6-8)11(14)7-12(16)17-3/h4-6,11H,7,14H2,1-3H3/t11-/m1/s1
InChIKeyRCXWFVYPLASTEH-LLVKDONJSA-N
XLogP1.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392
2-amino-2-[2-chloro-4-(dimethylamino)phenyl]ethanol
CID 130060474
methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171250566
4-[(1S)-1-amino-3-fluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171232241
(4R)-4-amino-4-[2-chloro-4-(dimethylamino)phenyl]butan-1-ol;hydrochloride
CID 171212662
methyl 3-amino-3-(3-chloro-4-pyridinyl)propanoate
CID 165494271
methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171253992
(1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine
CID 171232219
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171232237
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 171245408
4-[(1R)-1-amino-2-cyclopropylethyl]-3-chloro-N,N-dimethylaniline
CID 171212628

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate?
The IUPAC name of methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate (CID 171250563) is methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate is COC(=O)C[C@@H](N)c1ccc(N(C)C)cc1Cl.
What is the InChIKey of methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate?
The InChIKey is RCXWFVYPLASTEH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-15(2)8-4-5-9(10(13)6-8)11(14)7-12(16)17-3/h4-6,11H,7,14H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate?
methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate has a molecular weight of 256.73 g/mol, XLogP of 1.97, 4 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-[2-chloro-4-(dimethylamino)phenyl]propanoate is sourced from PubChem (CID 171250563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).