2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

C19H25F3N2O6S — CID 67460004

IUPAC2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCC(C)COC(=O)N(c1ccccc1CN1CCC(C)COC1=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H25F3N2O6S/c1-13(2)11-29-18(26)24(31(27,28)19(20,21)22)16-7-5-4-6-15(16)10-23-9-8-14(3)12-30-17(23)25/h4-7,13-14H,8-12H2,1-3H3
InChIKeyWVBCMSWDAAULMZ-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.11
Rot. Bonds6

About 2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (PubChem CID 67460004) has the molecular formula C19H25F3N2O6S and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
PubChem CID67460004
Molecular FormulaC19H25F3N2O6S
Molecular Weight466.48 g/mol
Exact Mass466.14
IUPAC Name2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCC(C)COC(=O)N(c1ccccc1CN1CCC(C)COC1=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H25F3N2O6S/c1-13(2)11-29-18(26)24(31(27,28)19(20,21)22)16-7-5-4-6-15(16)10-23-9-8-14(3)12-30-17(23)25/h4-7,13-14H,8-12H2,1-3H3
InChIKeyWVBCMSWDAAULMZ-UHFFFAOYSA-N
XLogP4.11
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The IUPAC name of 2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (CID 67460004) is 2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The canonical SMILES for 2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is CC(C)COC(=O)N(c1ccccc1CN1CCC(C)COC1=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The InChIKey is WVBCMSWDAAULMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O6S/c1-13(2)11-29-18(26)24(31(27,28)19(20,21)22)16-7-5-4-6-15(16)10-23-9-8-14(3)12-30-17(23)25/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of 2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate has a molecular weight of 466.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is sourced from PubChem (CID 67460004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).