ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate

C12H17NO2 — CID 140970250

IUPACethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1CCCC2CC=CC=C21
InChIInChI=1S/C12H17NO2/c1-2-15-12(14)13-9-5-7-10-6-3-4-8-11(10)13/h3-4,8,10H,2,5-7,9H2,1H3
InChIKeyVTSALYLQJDYCEZ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.70
Rot. Bonds1

About ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate

ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate (PubChem CID 140970250) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate
PubChem CID140970250
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1CCCC2CC=CC=C21
InChIInChI=1S/C12H17NO2/c1-2-15-12(14)13-9-5-7-10-6-3-4-8-11(10)13/h3-4,8,10H,2,5-7,9H2,1H3
InChIKeyVTSALYLQJDYCEZ-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate (CID 140970250) is ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate is CCOC(=O)N1CCCC2CC=CC=C21.
What is the InChIKey of ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate?
The InChIKey is VTSALYLQJDYCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-15-12(14)13-9-5-7-10-6-3-4-8-11(10)13/h3-4,8,10H,2,5-7,9H2,1H3.
What are the key properties of ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate?
ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 140970250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).