tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

C17H32N2O2 — CID 164584621

IUPACtert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.CC/C=C(\NC)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26N2O2.C2H6/c1-6-8-13(16-5)12-9-7-10-17(11-12)14(18)19-15(2,3)4;1-2/h8-9,16H,6-7,10-11H2,1-5H3;1-2H3/b13-8-;
InChIKeyCCINVZPICSLPBC-MGAWDJABSA-N
MW296.46 g/mol
LogP4.09
Rot. Bonds3

About tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (PubChem CID 164584621) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
PubChem CID164584621
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Nametert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.CC/C=C(\NC)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26N2O2.C2H6/c1-6-8-13(16-5)12-9-7-10-17(11-12)14(18)19-15(2,3)4;1-2/h8-9,16H,6-7,10-11H2,1-5H3;1-2H3/b13-8-;
InChIKeyCCINVZPICSLPBC-MGAWDJABSA-N
XLogP4.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (CID 164584621) is tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is CC.CC/C=C(\NC)C1=CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The InChIKey is CCINVZPICSLPBC-MGAWDJABSA-N. The full InChI is InChI=1S/C15H26N2O2.C2H6/c1-6-8-13(16-5)12-9-7-10-17(11-12)14(18)19-15(2,3)4;1-2/h8-9,16H,6-7,10-11H2,1-5H3;1-2H3/b13-8-;.
What are the key properties of tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane has a molecular weight of 296.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(Z)-1-(methylamino)but-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is sourced from PubChem (CID 164584621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).