tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate

C12H22F3N3O3 — CID 90248579

IUPACtert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
SMILESCN(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H22F3N3O3/c1-11(2,3)21-10(20)17-8(6-18(4)5)9(19)16-7-12(13,14)15/h8H,6-7H2,1-5H3,(H,16,19)(H,17,20)
InChIKeyWQKSNKGTUHWMMV-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.12
Rot. Bonds5

About tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate

tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate (PubChem CID 90248579) has the molecular formula C12H22F3N3O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
PubChem CID90248579
Molecular FormulaC12H22F3N3O3
Molecular Weight313.32 g/mol
Exact Mass313.16
IUPAC Nametert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
SMILESCN(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H22F3N3O3/c1-11(2,3)21-10(20)17-8(6-18(4)5)9(19)16-7-12(13,14)15/h8H,6-7H2,1-5H3,(H,16,19)(H,17,20)
InChIKeyWQKSNKGTUHWMMV-UHFFFAOYSA-N
XLogP1.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate (CID 90248579) is tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate is CN(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate?
The InChIKey is WQKSNKGTUHWMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O3/c1-11(2,3)21-10(20)17-8(6-18(4)5)9(19)16-7-12(13,14)15/h8H,6-7H2,1-5H3,(H,16,19)(H,17,20).
What are the key properties of tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate?
tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate has a molecular weight of 313.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate is sourced from PubChem (CID 90248579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).