ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate

C13H17NO2 — CID 102339074

IUPACethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2N[C@@H]1C
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)11-8-10-6-4-5-7-12(10)14-9(11)2/h4-7,9,11,14H,3,8H2,1-2H3/t9-,11-/m1/s1
InChIKeyLTOHTTZSGPREFP-MWLCHTKSSA-N
MW219.28 g/mol
LogP2.22
Rot. Bonds2

About ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate

ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate (PubChem CID 102339074) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
PubChem CID102339074
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2N[C@@H]1C
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)11-8-10-6-4-5-7-12(10)14-9(11)2/h4-7,9,11,14H,3,8H2,1-2H3/t9-,11-/m1/s1
InChIKeyLTOHTTZSGPREFP-MWLCHTKSSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate (CID 102339074) is ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate is CCOC(=O)[C@@H]1Cc2ccccc2N[C@@H]1C.
What is the InChIKey of ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The InChIKey is LTOHTTZSGPREFP-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-16-13(15)11-8-10-6-4-5-7-12(10)14-9(11)2/h4-7,9,11,14H,3,8H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate?
ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 102339074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).