ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate

C14H21NO2 — CID 91170420

IUPACethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCC.CCOC(=O)C1CNc2ccccc2C1
InChIInChI=1S/C12H15NO2.C2H6/c1-2-15-12(14)10-7-9-5-3-4-6-11(9)13-8-10;1-2/h3-6,10,13H,2,7-8H2,1H3;1-2H3
InChIKeyPPNODIZPOYAMFI-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.86
Rot. Bonds2

About ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate

ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate (PubChem CID 91170420) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
PubChem CID91170420
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCC.CCOC(=O)C1CNc2ccccc2C1
InChIInChI=1S/C12H15NO2.C2H6/c1-2-15-12(14)10-7-9-5-3-4-6-11(9)13-8-10;1-2/h3-6,10,13H,2,7-8H2,1H3;1-2H3
InChIKeyPPNODIZPOYAMFI-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902748
octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 11599455
ethyl 6-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 58241445
ethyl (3R)-6-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 99866901
2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902806
ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 67755456
ethyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate
CID 19697803
(3S)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 34181194
octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902768
CID 159251036
CID 159251036
cyclohexyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902751
(1-methylpiperidin-4-yl) 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902774

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate (CID 91170420) is ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate is CC.CCOC(=O)C1CNc2ccccc2C1.
What is the InChIKey of ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate?
The InChIKey is PPNODIZPOYAMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C2H6/c1-2-15-12(14)10-7-9-5-3-4-6-11(9)13-8-10;1-2/h3-6,10,13H,2,7-8H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate?
ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 91170420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).