tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate

C16H22F2N2O3 — CID 110668981

IUPACtert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(CNC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22F2N2O3/c1-15(2,3)23-14(22)20-16(4,5)9-19-13(21)10-6-7-11(17)12(18)8-10/h6-8H,9H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyDABSWRCJMCSZLK-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate (PubChem CID 110668981) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate
PubChem CID110668981
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Nametert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(CNC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22F2N2O3/c1-15(2,3)23-14(22)20-16(4,5)9-19-13(21)10-6-7-11(17)12(18)8-10/h6-8H,9H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyDABSWRCJMCSZLK-UHFFFAOYSA-N
XLogP3.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[(3-bromobenzoyl)amino]-2-methylpropan-2-yl]carbamate
CID 110668964
N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide
CID 115364677
N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide
CID 114149366
3,4-difluoro-N-[(2S)-2-hydroxy-2-phenylpropyl]benzamide
CID 95367981
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,4-difluorobenzamide
CID 110445671
3,4-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzamide
CID 103899582
3,4-difluoro-N-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]benzamide
CID 86796421
4-fluoro-N-(2-hydroxy-2-methylbutyl)-3-methoxybenzamide
CID 81003078
3-[(3-fluoro-4-methoxybenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172564
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
tert-butyl N-[2-methyl-1-[(3-methylthiophene-2-carbonyl)amino]propan-2-yl]carbamate
CID 71986091
3,4-difluoro-N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]benzamide
CID 96521380

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate (CID 110668981) is tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate is CC(C)(CNC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate?
The InChIKey is DABSWRCJMCSZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-15(2,3)23-14(22)20-16(4,5)9-19-13(21)10-6-7-11(17)12(18)8-10/h6-8H,9H2,1-5H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate has a molecular weight of 328.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3,4-difluorobenzoyl)amino]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 110668981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).