tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene

C22H45NO3 — CID 145340439

IUPACtert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene
SMILESC=CC.C=CC1=C(C)CC(NC(=O)OC(C)(C)C)CO1.CC.CC.CC
InChIInChI=1S/C13H21NO3.C3H6.3C2H6/c1-6-11-9(2)7-10(8-16-11)14-12(15)17-13(3,4)5;1-3-2;3*1-2/h6,10H,1,7-8H2,2-5H3,(H,14,15);3H,1H2,2H3;3*1-2H3
InChIKeyQDIBVEGRDZNGHB-UHFFFAOYSA-N
MW371.61 g/mol
LogP7.03
Rot. Bonds2

About tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene

tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene (PubChem CID 145340439) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene.

Molecular Properties

Compound Nametert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene
PubChem CID145340439
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Nametert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene
SMILESC=CC.C=CC1=C(C)CC(NC(=O)OC(C)(C)C)CO1.CC.CC.CC
InChIInChI=1S/C13H21NO3.C3H6.3C2H6/c1-6-11-9(2)7-10(8-16-11)14-12(15)17-13(3,4)5;1-3-2;3*1-2/h6,10H,1,7-8H2,2-5H3,(H,14,15);3H,1H2,2H3;3*1-2H3
InChIKeyQDIBVEGRDZNGHB-UHFFFAOYSA-N
XLogP7.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 57.03
H-Bond Donors ≤ 51
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 tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene?
The IUPAC name of tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene (CID 145340439) is tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene.
What is the SMILES notation for tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene?
The canonical SMILES for tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene is C=CC.C=CC1=C(C)CC(NC(=O)OC(C)(C)C)CO1.CC.CC.CC.
What is the InChIKey of tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene?
The InChIKey is QDIBVEGRDZNGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3.C3H6.3C2H6/c1-6-11-9(2)7-10(8-16-11)14-12(15)17-13(3,4)5;1-3-2;3*1-2/h6,10H,1,7-8H2,2-5H3,(H,14,15);3H,1H2,2H3;3*1-2H3.
What are the key properties of tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene?
tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene has a molecular weight of 371.61 g/mol, XLogP of 7.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene is sourced from PubChem (CID 145340439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).