tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene

C20H34N2O3 — CID 90785956

IUPACtert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene
SMILESCC(=O)N1CCCCC1.CNC(=O)OC(C)(C)C.Cc1ccccc1
InChIInChI=1S/C7H13NO.C7H8.C6H13NO2/c1-7(9)8-5-3-2-4-6-8;1-7-5-3-2-4-6-7;1-6(2,3)9-5(8)7-4/h2-6H2,1H3;2-6H,1H3;1-4H3,(H,7,8)
InChIKeyLECWICFVIIDPNX-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.15
Rot. Bonds

About tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene

tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene (PubChem CID 90785956) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene
PubChem CID90785956
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Nametert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene
SMILESCC(=O)N1CCCCC1.CNC(=O)OC(C)(C)C.Cc1ccccc1
InChIInChI=1S/C7H13NO.C7H8.C6H13NO2/c1-7(9)8-5-3-2-4-6-8;1-7-5-3-2-4-6-7;1-6(2,3)9-5(8)7-4/h2-6H2,1H3;2-6H,1H3;1-4H3,(H,7,8)
InChIKeyLECWICFVIIDPNX-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene?
The IUPAC name of tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene (CID 90785956) is tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene.
What is the SMILES notation for tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene?
The canonical SMILES for tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene is CC(=O)N1CCCCC1.CNC(=O)OC(C)(C)C.Cc1ccccc1.
What is the InChIKey of tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene?
The InChIKey is LECWICFVIIDPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C7H8.C6H13NO2/c1-7(9)8-5-3-2-4-6-8;1-7-5-3-2-4-6-7;1-6(2,3)9-5(8)7-4/h2-6H2,1H3;2-6H,1H3;1-4H3,(H,7,8).
What are the key properties of tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene?
tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene has a molecular weight of 350.50 g/mol, XLogP of 4.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene is sourced from PubChem (CID 90785956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).