tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate

C16H22F2N2O3 — CID 134113386

IUPACtert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate
SMILESCC(C)(C)OC(=O)N(NC(=O)c1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C16H22F2N2O3/c1-15(2,3)20(14(22)23-16(4,5)6)19-13(21)10-7-11(17)9-12(18)8-10/h7-9H,1-6H3,(H,19,21)
InChIKeyIYHVZVXAGBZNBZ-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate

tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate (PubChem CID 134113386) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate
PubChem CID134113386
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Nametert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate
SMILESCC(C)(C)OC(=O)N(NC(=O)c1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C16H22F2N2O3/c1-15(2,3)20(14(22)23-16(4,5)6)19-13(21)10-7-11(17)9-12(18)8-10/h7-9H,1-6H3,(H,19,21)
InChIKeyIYHVZVXAGBZNBZ-UHFFFAOYSA-N
XLogP3.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[(3-fluoro-5-methylbenzoyl)amino]propanoate
CID 103774608
3,5-difluoro-N'-methyl-N'-phenylbenzohydrazide
CID 9479852
tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122618961
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[2-(3,5-difluorophenyl)propan-2-yl]carbamate
CID 118336731
methyl 3,5-difluorobenzoate
CID 2775360
N-tert-butyl-N'-(4-fluorobenzoyl)-4-methylbenzohydrazide
CID 23164438
2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79796236
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
CID 155250734
N'-tert-butyl-3-fluoro-N'-pent-2-ynoylbenzohydrazide
CID 67922013
3-[(3,5-difluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172560
N-(2,3-dihydroxy-2-methylpropyl)-3,5-difluorobenzamide
CID 66170625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate (CID 134113386) is tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate is CC(C)(C)OC(=O)N(NC(=O)c1cc(F)cc(F)c1)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate?
The InChIKey is IYHVZVXAGBZNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-15(2,3)20(14(22)23-16(4,5)6)19-13(21)10-7-11(17)9-12(18)8-10/h7-9H,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate?
tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate has a molecular weight of 328.36 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate is sourced from PubChem (CID 134113386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).