tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate

C18H22F3NO5 — CID 154710837

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO5/c1-16(2,3)26-14(24)22(15(25)27-17(4,5)6)13(23)11-7-9-12(10-8-11)18(19,20)21/h7-10H,1-6H3
InChIKeyNACDCUXDRUWSCU-UHFFFAOYSA-N
MW389.37 g/mol
LogP5.02
Rot. Bonds1

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate (PubChem CID 154710837) has the molecular formula C18H22F3NO5 and a molecular weight of 389.37 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate
PubChem CID154710837
Molecular FormulaC18H22F3NO5
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO5/c1-16(2,3)26-14(24)22(15(25)27-17(4,5)6)13(23)11-7-9-12(10-8-11)18(19,20)21/h7-10H,1-6H3
InChIKeyNACDCUXDRUWSCU-UHFFFAOYSA-N
XLogP5.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate (CID 154710837) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate?
The InChIKey is NACDCUXDRUWSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO5/c1-16(2,3)26-14(24)22(15(25)27-17(4,5)6)13(23)11-7-9-12(10-8-11)18(19,20)21/h7-10H,1-6H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate has a molecular weight of 389.37 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(trifluoromethyl)benzoyl]carbamate is sourced from PubChem (CID 154710837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).