ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate

C14H21NO2 — CID 142638956

IUPACethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate
SMILESCCOC(=O)CCN1CCCC2CC=CC=C21
InChIInChI=1S/C14H21NO2/c1-2-17-14(16)9-11-15-10-5-7-12-6-3-4-8-13(12)15/h3-4,8,12H,2,5-7,9-11H2,1H3
InChIKeyZEUUAAWCAUQQFL-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.50
Rot. Bonds4

About ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate

ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate (PubChem CID 142638956) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate
PubChem CID142638956
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate
SMILESCCOC(=O)CCN1CCCC2CC=CC=C21
InChIInChI=1S/C14H21NO2/c1-2-17-14(16)9-11-15-10-5-7-12-6-3-4-8-13(12)15/h3-4,8,12H,2,5-7,9-11H2,1H3
InChIKeyZEUUAAWCAUQQFL-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate?
The IUPAC name of ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate (CID 142638956) is ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate is CCOC(=O)CCN1CCCC2CC=CC=C21.
What is the InChIKey of ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate?
The InChIKey is ZEUUAAWCAUQQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-17-14(16)9-11-15-10-5-7-12-6-3-4-8-13(12)15/h3-4,8,12H,2,5-7,9-11H2,1H3.
What are the key properties of ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate?
ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate has a molecular weight of 235.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)propanoate is sourced from PubChem (CID 142638956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).