ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol

C19H25NO4 — CID 166139136

IUPACethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol
SMILESC#CCO.C=CCC1Cc2cc(OC)ccc2N[C@@H]1C(=O)OCC
InChIInChI=1S/C16H21NO3.C3H4O/c1-4-6-11-9-12-10-13(19-3)7-8-14(12)17-15(11)16(18)20-5-2;1-2-3-4/h4,7-8,10-11,15,17H,1,5-6,9H2,2-3H3;1,4H,3H2/t11?,15-;/m0./s1
InChIKeySMSXVNIEDPYHFL-XEKVDKDVSA-N
MW331.41 g/mol
LogP2.40
Rot. Bonds5

About ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol

ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol (PubChem CID 166139136) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol.

Molecular Properties

Compound Nameethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol
PubChem CID166139136
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol
SMILESC#CCO.C=CCC1Cc2cc(OC)ccc2N[C@@H]1C(=O)OCC
InChIInChI=1S/C16H21NO3.C3H4O/c1-4-6-11-9-12-10-13(19-3)7-8-14(12)17-15(11)16(18)20-5-2;1-2-3-4/h4,7-8,10-11,15,17H,1,5-6,9H2,2-3H3;1,4H,3H2/t11?,15-;/m0./s1
InChIKeySMSXVNIEDPYHFL-XEKVDKDVSA-N
XLogP2.40
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol with MolForge

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Related Compounds

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 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 175824134
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
2-(5-methoxy-2,3-dihydro-1H-indol-2-yl)acetaldehyde
CID 112710978
ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166139196
ethyl 3-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360187
ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 102150650
ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 66821777
5-methoxy-N,N-dimethyl-2,3-dihydro-1H-indole-2-carboxamide
CID 70908053
ethyl (2R)-5-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 142661958
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol?
The IUPAC name of ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol (CID 166139136) is ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol.
What is the SMILES notation for ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol?
The canonical SMILES for ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol is C#CCO.C=CCC1Cc2cc(OC)ccc2N[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol?
The InChIKey is SMSXVNIEDPYHFL-XEKVDKDVSA-N. The full InChI is InChI=1S/C16H21NO3.C3H4O/c1-4-6-11-9-12-10-13(19-3)7-8-14(12)17-15(11)16(18)20-5-2;1-2-3-4/h4,7-8,10-11,15,17H,1,5-6,9H2,2-3H3;1,4H,3H2/t11?,15-;/m0./s1.
What are the key properties of ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol?
ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol has a molecular weight of 331.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol is sourced from PubChem (CID 166139136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).