methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate

C15H21NO3 — CID 10563522

IUPACmethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate
SMILESC=CCC[C@]12CCCC[C@@H]1C(=O)C=CN2C(=O)OC
InChIInChI=1S/C15H21NO3/c1-3-4-9-15-10-6-5-7-12(15)13(17)8-11-16(15)14(18)19-2/h3,8,11-12H,1,4-7,9-10H2,2H3/t12-,15+/m1/s1
InChIKeyNGOXZDGYNMXBCJ-DOMZBBRYSA-N
MW263.34 g/mol
LogP3.05
Rot. Bonds3

About methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate

methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate (PubChem CID 10563522) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate
PubChem CID10563522
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate
SMILESC=CCC[C@]12CCCC[C@@H]1C(=O)C=CN2C(=O)OC
InChIInChI=1S/C15H21NO3/c1-3-4-9-15-10-6-5-7-12(15)13(17)8-11-16(15)14(18)19-2/h3,8,11-12H,1,4-7,9-10H2,2H3/t12-,15+/m1/s1
InChIKeyNGOXZDGYNMXBCJ-DOMZBBRYSA-N
XLogP3.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate?
The IUPAC name of methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate (CID 10563522) is methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate.
What is the SMILES notation for methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate?
The canonical SMILES for methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate is C=CCC[C@]12CCCC[C@@H]1C(=O)C=CN2C(=O)OC.
What is the InChIKey of methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate?
The InChIKey is NGOXZDGYNMXBCJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-9-15-10-6-5-7-12(15)13(17)8-11-16(15)14(18)19-2/h3,8,11-12H,1,4-7,9-10H2,2H3/t12-,15+/m1/s1.
What are the key properties of methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate?
methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aR)-8a-but-3-enyl-4-oxo-5,6,7,8-tetrahydro-4aH-quinoline-1-carboxylate is sourced from PubChem (CID 10563522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).