tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H29NO4 — CID 139030433

IUPACtert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCC1=C(/C=C/C(=O)OC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H29NO4/c1-6-7-8-15-13-19(17(21)23-18(2,3)4)12-11-14(15)9-10-16(20)22-5/h9-10H,6-8,11-13H2,1-5H3/b10-9+
InChIKeyMETZHEZSAMAZMS-MDZDMXLPSA-N
MW323.43 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 139030433) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID139030433
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCC1=C(/C=C/C(=O)OC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H29NO4/c1-6-7-8-15-13-19(17(21)23-18(2,3)4)12-11-14(15)9-10-16(20)22-5/h9-10H,6-8,11-13H2,1-5H3/b10-9+
InChIKeyMETZHEZSAMAZMS-MDZDMXLPSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 139030433) is tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCCCC1=C(/C=C/C(=O)OC)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is METZHEZSAMAZMS-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H29NO4/c1-6-7-8-15-13-19(17(21)23-18(2,3)4)12-11-14(15)9-10-16(20)22-5/h9-10H,6-8,11-13H2,1-5H3/b10-9+.
What are the key properties of tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 139030433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).