ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate

C17H21NO3 — CID 105379517

IUPACethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1ccc2nc(C)ccc2c1
InChIInChI=1S/C17H21NO3/c1-4-14(17(20)21-5-2)16(19)13-8-9-15-12(10-13)7-6-11(3)18-15/h6-10,14,16,19H,4-5H2,1-3H3
InChIKeyVCMNIZAWSWFMRI-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.17
Rot. Bonds5

About ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate

ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate (PubChem CID 105379517) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate
PubChem CID105379517
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1ccc2nc(C)ccc2c1
InChIInChI=1S/C17H21NO3/c1-4-14(17(20)21-5-2)16(19)13-8-9-15-12(10-13)7-6-11(3)18-15/h6-10,14,16,19H,4-5H2,1-3H3
InChIKeyVCMNIZAWSWFMRI-UHFFFAOYSA-N
XLogP3.17
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(2-methylquinolin-6-yl)butan-1-ol
CID 81215900
4-hydroxy-3-methyl-4-(2-methylquinolin-6-yl)butanoic acid
CID 105379295
1-(2-methylquinolin-6-yl)propan-1-ol
CID 81216711
2-[hydroxy-(2-methylquinolin-6-yl)methyl]-3-methylbutanoic acid
CID 105379523
methyl 2-(ethylamino)-2-(2-methylquinolin-6-yl)acetate
CID 105378902
ethyl 2-(2-methylquinolin-6-yl)-2-(prop-2-enylamino)acetate
CID 105378922
1-(2-methylquinolin-6-yl)butane-1,2,4-triol
CID 171873072
diethyl 2-(2-methylquinolin-7-yl)propanedioate
CID 70984111
ethyl 2-[hydroxy-(4-methoxy-3-methylphenyl)methyl]butanoate
CID 62393496
2-ethoxy-2-ethyl-1-(2-methylquinolin-6-yl)butan-1-ol
CID 116752573
1-(2-methylquinolin-6-yl)-2-propoxyethanamine
CID 81231742
ethyl 2-(aminomethyl)-3-(2-methylquinolin-6-yl)propanoate
CID 105379036

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate?
The IUPAC name of ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate (CID 105379517) is ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate.
What is the SMILES notation for ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate?
The canonical SMILES for ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate is CCOC(=O)C(CC)C(O)c1ccc2nc(C)ccc2c1.
What is the InChIKey of ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate?
The InChIKey is VCMNIZAWSWFMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-14(17(20)21-5-2)16(19)13-8-9-15-12(10-13)7-6-11(3)18-15/h6-10,14,16,19H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate?
ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate has a molecular weight of 287.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate is sourced from PubChem (CID 105379517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).