methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate

C15H21NO2 — CID 129452531

IUPACmethyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate
SMILESCOC(=O)CCC[C@H]1CNc2cc(C)ccc2C1
InChIInChI=1S/C15H21NO2/c1-11-6-7-13-9-12(10-16-14(13)8-11)4-3-5-15(17)18-2/h6-8,12,16H,3-5,9-10H2,1-2H3/t12-/m1/s1
InChIKeyYXJYMHODVKVPEM-GFCCVEGCSA-N
MW247.34 g/mol
LogP2.92
Rot. Bonds4

About methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate

methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate (PubChem CID 129452531) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate
PubChem CID129452531
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate
SMILESCOC(=O)CCC[C@H]1CNc2cc(C)ccc2C1
InChIInChI=1S/C15H21NO2/c1-11-6-7-13-9-12(10-16-14(13)8-11)4-3-5-15(17)18-2/h6-8,12,16H,3-5,9-10H2,1-2H3/t12-/m1/s1
InChIKeyYXJYMHODVKVPEM-GFCCVEGCSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate?
The IUPAC name of methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate (CID 129452531) is methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate?
The canonical SMILES for methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate is COC(=O)CCC[C@H]1CNc2cc(C)ccc2C1.
What is the InChIKey of methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate?
The InChIKey is YXJYMHODVKVPEM-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-6-7-13-9-12(10-16-14(13)8-11)4-3-5-15(17)18-2/h6-8,12,16H,3-5,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate?
methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate has a molecular weight of 247.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoate is sourced from PubChem (CID 129452531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).