tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate

C18H25FN2O4 — CID 172508383

IUPACtert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(=O)Nc1cc(F)c(C)cc1C(=O)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25FN2O4/c1-10-8-12(14(9-13(10)19)20-11(2)22)15(23)18(6,7)21-16(24)25-17(3,4)5/h8-9H,1-7H3,(H,20,22)(H,21,24)
InChIKeyVCCNXYIKAAMBAK-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 172508383) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID172508383
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Nametert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(=O)Nc1cc(F)c(C)cc1C(=O)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25FN2O4/c1-10-8-12(14(9-13(10)19)20-11(2)22)15(23)18(6,7)21-16(24)25-17(3,4)5/h8-9H,1-7H3,(H,20,22)(H,21,24)
InChIKeyVCCNXYIKAAMBAK-UHFFFAOYSA-N
XLogP3.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]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-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate (CID 172508383) is tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate is CC(=O)Nc1cc(F)c(C)cc1C(=O)C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is VCCNXYIKAAMBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-10-8-12(14(9-13(10)19)20-11(2)22)15(23)18(6,7)21-16(24)25-17(3,4)5/h8-9H,1-7H3,(H,20,22)(H,21,24).
What are the key properties of tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 352.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-acetamido-4-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 172508383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).