methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate

C11H15BrN2O2 — CID 171239044

IUPACmethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1cncc(Br)c1
InChIInChI=1S/C11H15BrN2O2/c1-11(2,10(15)16-3)9(13)7-4-8(12)6-14-5-7/h4-6,9H,13H2,1-3H3/t9-/m1/s1
InChIKeyKVTTYYOBCMFYLX-SECBINFHSA-N
MW287.16 g/mol
LogP2.04
Rot. Bonds3

About methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate

methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate (PubChem CID 171239044) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate
PubChem CID171239044
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Namemethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1cncc(Br)c1
InChIInChI=1S/C11H15BrN2O2/c1-11(2,10(15)16-3)9(13)7-4-8(12)6-14-5-7/h4-6,9H,13H2,1-3H3/t9-/m1/s1
InChIKeyKVTTYYOBCMFYLX-SECBINFHSA-N
XLogP2.04
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171239047
methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
CID 171246949
methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate
CID 171251635
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241590
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244903
methyl (3R)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171238676
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl (3S)-3-amino-3-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171245747
methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171253778
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate (CID 171239044) is methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@H](N)c1cncc(Br)c1.
What is the InChIKey of methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate?
The InChIKey is KVTTYYOBCMFYLX-SECBINFHSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-11(2,10(15)16-3)9(13)7-4-8(12)6-14-5-7/h4-6,9H,13H2,1-3H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate?
methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate has a molecular weight of 287.16 g/mol, XLogP of 2.04, 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-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171239044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).