ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

C16H19F3N2O5S — CID 46855138

IUPACethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCCOC(=O)N(c1ccccc1CN1CCCCC1=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O5S/c1-2-26-15(23)21(27(24,25)16(17,18)19)13-8-4-3-7-12(13)11-20-10-6-5-9-14(20)22/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyLCEZWLZBDHVGPC-UHFFFAOYSA-N
MW408.40 g/mol
LogP3.01
Rot. Bonds5

About ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (PubChem CID 46855138) has the molecular formula C16H19F3N2O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
PubChem CID46855138
Molecular FormulaC16H19F3N2O5S
Molecular Weight408.40 g/mol
Exact Mass408.10
IUPAC Nameethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCCOC(=O)N(c1ccccc1CN1CCCCC1=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O5S/c1-2-26-15(23)21(27(24,25)16(17,18)19)13-8-4-3-7-12(13)11-20-10-6-5-9-14(20)22/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyLCEZWLZBDHVGPC-UHFFFAOYSA-N
XLogP3.01
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The IUPAC name of ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (CID 46855138) is ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.
What is the SMILES notation for ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The canonical SMILES for ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is CCOC(=O)N(c1ccccc1CN1CCCCC1=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The InChIKey is LCEZWLZBDHVGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O5S/c1-2-26-15(23)21(27(24,25)16(17,18)19)13-8-4-3-7-12(13)11-20-10-6-5-9-14(20)22/h3-4,7-8H,2,5-6,9-11H2,1H3.
What are the key properties of ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate has a molecular weight of 408.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is sourced from PubChem (CID 46855138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).