tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C18H23NO4 — CID 68523765

IUPACtert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)C=Cc1cccc2c1N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-12-6-9-13-7-5-8-14(16(13)19)10-11-15(20)22-4/h5,7-8,10-11H,6,9,12H2,1-4H3
InChIKeyUVPWGNKAZNIZKT-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 68523765) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID68523765
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nametert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)C=Cc1cccc2c1N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-12-6-9-13-7-5-8-14(16(13)19)10-11-15(20)22-4/h5,7-8,10-11H,6,9,12H2,1-4H3
InChIKeyUVPWGNKAZNIZKT-UHFFFAOYSA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 8-methanehydrazonoyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 168530055
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83904337
tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83445612
tert-butyl 7-formamido-2,3-dihydroindole-1-carboxylate
CID 168654459
tert-butyl 8-[(2-methylbutan-2-ylamino)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113256679
tert-butyl 8-[[(3-methylcyclobutyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113467134
methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
CID 79896178
tert-butyl 4-[2-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172775887
tert-butyl 7-(ethylaminomethyl)-2,3-dihydroindole-1-carboxylate
CID 80502179
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-2,3-dihydroindole-1-carboxylate
CID 169370615
tert-butyl 8-[[4-[(1R,2R)-2-methoxycarbonylcyclopropyl]anilino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 68668136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 68523765) is tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)C=Cc1cccc2c1N(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is UVPWGNKAZNIZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-12-6-9-13-7-5-8-14(16(13)19)10-11-15(20)22-4/h5,7-8,10-11H,6,9,12H2,1-4H3.
What are the key properties of tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 68523765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).