ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

C17H21F3N2O6S — CID 66709415

IUPACethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCCOC(=O)N(c1ccccc1CN1COC(C)(C)CC1=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H21F3N2O6S/c1-4-27-15(24)22(29(25,26)17(18,19)20)13-8-6-5-7-12(13)10-21-11-28-16(2,3)9-14(21)23/h5-8H,4,9-11H2,1-3H3
InChIKeyMLSYJPQTPTZXTA-UHFFFAOYSA-N
MW438.42 g/mol
LogP2.98
Rot. Bonds5

About ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (PubChem CID 66709415) has the molecular formula C17H21F3N2O6S and a molecular weight of 438.42 g/mol. Its IUPAC name is ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
PubChem CID66709415
Molecular FormulaC17H21F3N2O6S
Molecular Weight438.42 g/mol
Exact Mass438.11
IUPAC Nameethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCCOC(=O)N(c1ccccc1CN1COC(C)(C)CC1=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H21F3N2O6S/c1-4-27-15(24)22(29(25,26)17(18,19)20)13-8-6-5-7-12(13)10-21-11-28-16(2,3)9-14(21)23/h5-8H,4,9-11H2,1-3H3
InChIKeyMLSYJPQTPTZXTA-UHFFFAOYSA-N
XLogP2.98
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The IUPAC name of ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (CID 66709415) is ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.
What is the SMILES notation for ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The canonical SMILES for ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is CCOC(=O)N(c1ccccc1CN1COC(C)(C)CC1=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The InChIKey is MLSYJPQTPTZXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O6S/c1-4-27-15(24)22(29(25,26)17(18,19)20)13-8-6-5-7-12(13)10-21-11-28-16(2,3)9-14(21)23/h5-8H,4,9-11H2,1-3H3.
What are the key properties of ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate has a molecular weight of 438.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(6,6-dimethyl-4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is sourced from PubChem (CID 66709415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).