cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate

C20H26N2O6 — CID 149075243

IUPACcyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate
SMILESCOc1cc(CN(C(=O)OC(C)(C)C)C2CCOCC2)ccc1C(=O)OC#N
InChIInChI=1S/C20H26N2O6/c1-20(2,3)28-19(24)22(15-7-9-26-10-8-15)12-14-5-6-16(17(11-14)25-4)18(23)27-13-21/h5-6,11,15H,7-10,12H2,1-4H3
InChIKeyQOVYXEJJLUBWLM-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.25
Rot. Bonds5

About cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate

cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate (PubChem CID 149075243) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namecyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate
PubChem CID149075243
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namecyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate
SMILESCOc1cc(CN(C(=O)OC(C)(C)C)C2CCOCC2)ccc1C(=O)OC#N
InChIInChI=1S/C20H26N2O6/c1-20(2,3)28-19(24)22(15-7-9-26-10-8-15)12-14-5-6-16(17(11-14)25-4)18(23)27-13-21/h5-6,11,15H,7-10,12H2,1-4H3
InChIKeyQOVYXEJJLUBWLM-UHFFFAOYSA-N
XLogP3.25
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385098
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate
CID 176508282
tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate
CID 130338500
N'-hydroxy-2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]benzenecarboximidamide
CID 106789335
N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide
CID 66670124
tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate
CID 130353092
tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate
CID 154814899
tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate
CID 176514409
tert-butyl N-(2-aminoethyl)-N-(oxan-4-yl)carbamate
CID 50986378
tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate
CID 176508313
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980

Frequently Asked Questions

What is the IUPAC name of cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate?
The IUPAC name of cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate (CID 149075243) is cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate.
What is the SMILES notation for cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate?
The canonical SMILES for cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate is COc1cc(CN(C(=O)OC(C)(C)C)C2CCOCC2)ccc1C(=O)OC#N.
What is the InChIKey of cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate?
The InChIKey is QOVYXEJJLUBWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-20(2,3)28-19(24)22(15-7-9-26-10-8-15)12-14-5-6-16(17(11-14)25-4)18(23)27-13-21/h5-6,11,15H,7-10,12H2,1-4H3.
What are the key properties of cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate?
cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 149075243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).