methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate

C11H15ClN2O2 — CID 171240829

IUPACmethyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(Cl)nc1
InChIInChI=1S/C11H15ClN2O2/c1-11(2,10(15)16-3)9(13)7-4-5-8(12)14-6-7/h4-6,9H,13H2,1-3H3/t9-/m1/s1
InChIKeyZFWUXAIZHIISKN-SECBINFHSA-N
MW242.71 g/mol
LogP1.93
Rot. Bonds3

About methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate

methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate (PubChem CID 171240829) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate
PubChem CID171240829
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Namemethyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(Cl)nc1
InChIInChI=1S/C11H15ClN2O2/c1-11(2,10(15)16-3)9(13)7-4-5-8(12)14-6-7/h4-6,9H,13H2,1-3H3/t9-/m1/s1
InChIKeyZFWUXAIZHIISKN-SECBINFHSA-N
XLogP1.93
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate with MolForge

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Related Compounds

1-(6-chloro-3-pyridinyl)-2,2-dimethylpropan-1-amine
CID 130041973
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855
methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239153
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239044
methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate
CID 116940309
methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate
CID 171250455
methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
methyl (3R)-3-amino-3-(4-methoxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171244192

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate (CID 171240829) is methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@H](N)c1ccc(Cl)nc1.
What is the InChIKey of methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate?
The InChIKey is ZFWUXAIZHIISKN-SECBINFHSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-11(2,10(15)16-3)9(13)7-4-5-8(12)14-6-7/h4-6,9H,13H2,1-3H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate?
methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate has a molecular weight of 242.71 g/mol, XLogP of 1.93, 3 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-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171240829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).