tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate

C19H25F3N2O4 — CID 22385651

IUPACtert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate
SMILESCC1Oc2ccc(CN(CCCC(F)(F)F)C(=O)OC(C)(C)C)cc2NC1=O
InChIInChI=1S/C19H25F3N2O4/c1-12-16(25)23-14-10-13(6-7-15(14)27-12)11-24(9-5-8-19(20,21)22)17(26)28-18(2,3)4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,23,25)
InChIKeyYHUZZFVJAKZWCS-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate

tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate (PubChem CID 22385651) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate
PubChem CID22385651
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Nametert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate
SMILESCC1Oc2ccc(CN(CCCC(F)(F)F)C(=O)OC(C)(C)C)cc2NC1=O
InChIInChI=1S/C19H25F3N2O4/c1-12-16(25)23-14-10-13(6-7-15(14)27-12)11-24(9-5-8-19(20,21)22)17(26)28-18(2,3)4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,23,25)
InChIKeyYHUZZFVJAKZWCS-UHFFFAOYSA-N
XLogP4.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate?
The IUPAC name of tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate (CID 22385651) is tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate is CC1Oc2ccc(CN(CCCC(F)(F)F)C(=O)OC(C)(C)C)cc2NC1=O.
What is the InChIKey of tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate?
The InChIKey is YHUZZFVJAKZWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-12-16(25)23-14-10-13(6-7-15(14)27-12)11-24(9-5-8-19(20,21)22)17(26)28-18(2,3)4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate?
tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate has a molecular weight of 402.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate is sourced from PubChem (CID 22385651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).