methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate

C11H15ClN2O2 — CID 171239153

IUPACmethyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1cccnc1Cl
InChIInChI=1S/C11H15ClN2O2/c1-11(2,10(15)16-3)8(13)7-5-4-6-14-9(7)12/h4-6,8H,13H2,1-3H3/t8-/m1/s1
InChIKeyOOAPZPSPWXECKZ-MRVPVSSYSA-N
MW242.71 g/mol
LogP1.93
Rot. Bonds3

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

methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate (PubChem CID 171239153) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate
PubChem CID171239153
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Namemethyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1cccnc1Cl
InChIInChI=1S/C11H15ClN2O2/c1-11(2,10(15)16-3)8(13)7-5-4-6-14-9(7)12/h4-6,8H,13H2,1-3H3/t8-/m1/s1
InChIKeyOOAPZPSPWXECKZ-MRVPVSSYSA-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'}

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Related Compounds

methyl 2-amino-2-(2-chloro-3-pyridinyl)acetate
CID 130059341
methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
CID 171250123
methyl (3S)-3-amino-3-(3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247986
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate
CID 171243498
methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate
CID 171240829
methyl (3R)-3-amino-3-(2,3-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240511
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
2-amino-2-(2-chloro-3-pyridinyl)acetic acid
CID 55270966
methyl 3-amino-2,2-dimethyl-3-(4-methyl-2-pyridinyl)propanoate
CID 165351369
ethyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)propanoate
CID 171218538
methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171240640

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate (CID 171239153) is methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@H](N)c1cccnc1Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate?
The InChIKey is OOAPZPSPWXECKZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-11(2,10(15)16-3)8(13)7-5-4-6-14-9(7)12/h4-6,8H,13H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(2-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 (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171239153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).