tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate

C27H36N2O5 — CID 10950758

IUPACtert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate
SMILESCOc1ccc(C2=NC(C)(C)CO2)c(-c2ccccc2CCN(C)C(=O)OC(C)(C)C)c1OC
InChIInChI=1S/C27H36N2O5/c1-26(2,3)34-25(30)29(6)16-15-18-11-9-10-12-19(18)22-20(24-28-27(4,5)17-33-24)13-14-21(31-7)23(22)32-8/h9-14H,15-17H2,1-8H3
InChIKeyYYQQUSRLWIPSGE-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.34
Rot. Bonds7

About tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate (PubChem CID 10950758) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate
PubChem CID10950758
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Nametert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate
SMILESCOc1ccc(C2=NC(C)(C)CO2)c(-c2ccccc2CCN(C)C(=O)OC(C)(C)C)c1OC
InChIInChI=1S/C27H36N2O5/c1-26(2,3)34-25(30)29(6)16-15-18-11-9-10-12-19(18)22-20(24-28-27(4,5)17-33-24)13-14-21(31-7)23(22)32-8/h9-14H,15-17H2,1-8H3
InChIKeyYYQQUSRLWIPSGE-UHFFFAOYSA-N
XLogP5.34
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate (CID 10950758) is tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate is COc1ccc(C2=NC(C)(C)CO2)c(-c2ccccc2CCN(C)C(=O)OC(C)(C)C)c1OC.
What is the InChIKey of tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate?
The InChIKey is YYQQUSRLWIPSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-26(2,3)34-25(30)29(6)16-15-18-11-9-10-12-19(18)22-20(24-28-27(4,5)17-33-24)13-14-21(31-7)23(22)32-8/h9-14H,15-17H2,1-8H3.
What are the key properties of tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate has a molecular weight of 468.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 10950758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).