tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate

C17H25FN2O3 — CID 47082010

IUPACtert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate
SMILESCc1ccc(NC(=O)CCCN(C)C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C17H25FN2O3/c1-12-8-9-14(13(18)11-12)19-15(21)7-6-10-20(5)16(22)23-17(2,3)4/h8-9,11H,6-7,10H2,1-5H3,(H,19,21)
InChIKeyPYNCYXXATABWOQ-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate

tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate (PubChem CID 47082010) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate
PubChem CID47082010
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Nametert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate
SMILESCc1ccc(NC(=O)CCCN(C)C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C17H25FN2O3/c1-12-8-9-14(13(18)11-12)19-15(21)7-6-10-20(5)16(22)23-17(2,3)4/h8-9,11H,6-7,10H2,1-5H3,(H,19,21)
InChIKeyPYNCYXXATABWOQ-UHFFFAOYSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate
CID 60596780
tert-butyl N-methyl-N-[4-oxo-4-(2-pyrrolidin-1-ylanilino)butyl]carbamate
CID 60595272
N-(2-fluoro-4-methylphenyl)-3-(4-fluorophenoxy)propanamide
CID 31893094
4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid
CID 43396222
tert-butyl N-[2-(2-fluoro-4-sulfamoylanilino)-2-oxoethyl]-N-methylcarbamate
CID 10808548
tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
CID 129032583
N-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
2-chloro-N-(2-fluoro-4-methylphenyl)acetamide
CID 2497550
3-(2-fluoro-4-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431097
N-(2,4-dimethylphenyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 9100979
tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate
CID 129032587
3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61200310

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate (CID 47082010) is tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate is Cc1ccc(NC(=O)CCCN(C)C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate?
The InChIKey is PYNCYXXATABWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-12-8-9-14(13(18)11-12)19-15(21)7-6-10-20(5)16(22)23-17(2,3)4/h8-9,11H,6-7,10H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate?
tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate has a molecular weight of 324.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 47082010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).