tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate

C13H21NO4 — CID 170407911

IUPACtert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate
SMILESCOC1=C(N(C)C(=O)OC(C)(C)C)CCC(O)=C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14(4)10-7-6-9(15)8-11(10)17-5/h8,15H,6-7H2,1-5H3
InChIKeyXOSMUUSGIIRGLR-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate

tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate (PubChem CID 170407911) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate
PubChem CID170407911
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate
SMILESCOC1=C(N(C)C(=O)OC(C)(C)C)CCC(O)=C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14(4)10-7-6-9(15)8-11(10)17-5/h8,15H,6-7H2,1-5H3
InChIKeyXOSMUUSGIIRGLR-UHFFFAOYSA-N
XLogP2.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate (CID 170407911) is tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate is COC1=C(N(C)C(=O)OC(C)(C)C)CCC(O)=C1.
What is the InChIKey of tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate?
The InChIKey is XOSMUUSGIIRGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14(4)10-7-6-9(15)8-11(10)17-5/h8,15H,6-7H2,1-5H3.
What are the key properties of tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate?
tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate has a molecular weight of 255.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-hydroxy-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate is sourced from PubChem (CID 170407911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).