ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate

C17H23NO3 — CID 102150650

IUPACethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESC/C=C/[C@H]1c2cc(OC)ccc2N[C@@H](C(=O)OCC)[C@H]1C
InChIInChI=1S/C17H23NO3/c1-5-7-13-11(3)16(17(19)21-6-2)18-15-9-8-12(20-4)10-14(13)15/h5,7-11,13,16,18H,6H2,1-4H3/b7-5+/t11-,13+,16+/m0/s1
InChIKeyJVBMHXQLDMYTRI-FOGODEENSA-N
MW289.38 g/mol
LogP3.35
Rot. Bonds4

About ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate

ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 102150650) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate
PubChem CID102150650
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESC/C=C/[C@H]1c2cc(OC)ccc2N[C@@H](C(=O)OCC)[C@H]1C
InChIInChI=1S/C17H23NO3/c1-5-7-13-11(3)16(17(19)21-6-2)18-15-9-8-12(20-4)10-14(13)15/h5,7-11,13,16,18H,6H2,1-4H3/b7-5+/t11-,13+,16+/m0/s1
InChIKeyJVBMHXQLDMYTRI-FOGODEENSA-N
XLogP3.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 175824134
ethyl (3R)-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166139289
ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166059011
ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166058978
ethyl 2-methoxy-5,6-dihydrophenanthridine-6-carboxylate
CID 132522989
ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate
CID 174752284
ethyl 3-[(3R)-5-methoxy-2,3-dihydro-1H-indol-3-yl]propanoate
CID 23652761
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)acetate
CID 21449392
ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol
CID 166139136
(2S)-2-amino-3-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-ol
CID 167214633
ethyl 3-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360187
[(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 101111310

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The IUPAC name of ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 102150650) is ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate is C/C=C/[C@H]1c2cc(OC)ccc2N[C@@H](C(=O)OCC)[C@H]1C.
What is the InChIKey of ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The InChIKey is JVBMHXQLDMYTRI-FOGODEENSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-7-13-11(3)16(17(19)21-6-2)18-15-9-8-12(20-4)10-14(13)15/h5,7-11,13,16,18H,6H2,1-4H3/b7-5+/t11-,13+,16+/m0/s1.
What are the key properties of ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate?
ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 102150650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).