methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate

C13H17ClO3 — CID 122206433

IUPACmethyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(OC)c1ccccc1Cl
InChIInChI=1S/C13H17ClO3/c1-13(2,12(15)17-4)11(16-3)9-7-5-6-8-10(9)14/h5-8,11H,1-4H3
InChIKeyPUBHBAAOHUQHHU-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.23
Rot. Bonds4

About methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate

methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate (PubChem CID 122206433) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate
PubChem CID122206433
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Namemethyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(OC)c1ccccc1Cl
InChIInChI=1S/C13H17ClO3/c1-13(2,12(15)17-4)11(16-3)9-7-5-6-8-10(9)14/h5-8,11H,1-4H3
InChIKeyPUBHBAAOHUQHHU-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-(3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247986
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
CID 171250123
(2R)-2-(2-chlorophenyl)-2-methoxyacetic acid
CID 91331586
methyl (3S)-3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171242862
methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 102280536
methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239153
methyl 2-(2-chloroanilino)-2-methylpropanoate
CID 60990978
tert-butyl 2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetate
CID 81378736
methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate
CID 171243498
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
1-(2-chlorophenyl)-1-methoxybutan-2-one
CID 83226542

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate (CID 122206433) is methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(OC)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate?
The InChIKey is PUBHBAAOHUQHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-13(2,12(15)17-4)11(16-3)9-7-5-6-8-10(9)14/h5-8,11H,1-4H3.
What are the key properties of methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate?
methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate has a molecular weight of 256.73 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate is sourced from PubChem (CID 122206433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).