tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate

C19H25F3N2O4 — CID 20810223

IUPACtert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate
SMILESC[C@@H]1CNc2cc(CN(CCC(=O)C(F)(F)F)C(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C19H25F3N2O4/c1-12-10-23-14-9-13(5-6-15(14)27-12)11-24(17(26)28-18(2,3)4)8-7-16(25)19(20,21)22/h5-6,9,12,23H,7-8,10-11H2,1-4H3/t12-/m1/s1
InChIKeyOZEKKAVUOHIUEI-GFCCVEGCSA-N
MW402.41 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate

tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate (PubChem CID 20810223) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate
PubChem CID20810223
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Nametert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate
SMILESC[C@@H]1CNc2cc(CN(CCC(=O)C(F)(F)F)C(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C19H25F3N2O4/c1-12-10-23-14-9-13(5-6-15(14)27-12)11-24(17(26)28-18(2,3)4)8-7-16(25)19(20,21)22/h5-6,9,12,23H,7-8,10-11H2,1-4H3/t12-/m1/s1
InChIKeyOZEKKAVUOHIUEI-GFCCVEGCSA-N
XLogP4.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate?
The IUPAC name of tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate (CID 20810223) is tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate is C[C@@H]1CNc2cc(CN(CCC(=O)C(F)(F)F)C(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate?
The InChIKey is OZEKKAVUOHIUEI-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-12-10-23-14-9-13(5-6-15(14)27-12)11-24(17(26)28-18(2,3)4)8-7-16(25)19(20,21)22/h5-6,9,12,23H,7-8,10-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate?
tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate has a molecular weight of 402.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate is sourced from PubChem (CID 20810223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).