tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate

C12H15FN2O4 — CID 156527879

IUPACtert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate
SMILESCc1cc([N+](=O)[O-])c(F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H15FN2O4/c1-7-5-10(15(17)18)8(13)6-9(7)14-11(16)19-12(2,3)4/h5-6H,1-4H3,(H,14,16)
InChIKeyTYKXTAPPQXCPLG-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate

tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate (PubChem CID 156527879) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate
PubChem CID156527879
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Nametert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate
SMILESCc1cc([N+](=O)[O-])c(F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H15FN2O4/c1-7-5-10(15(17)18)8(13)6-9(7)14-11(16)19-12(2,3)4/h5-6H,1-4H3,(H,14,16)
InChIKeyTYKXTAPPQXCPLG-UHFFFAOYSA-N
XLogP3.39
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate?
The IUPAC name of tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate (CID 156527879) is tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate?
The canonical SMILES for tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate is Cc1cc([N+](=O)[O-])c(F)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate?
The InChIKey is TYKXTAPPQXCPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-7-5-10(15(17)18)8(13)6-9(7)14-11(16)19-12(2,3)4/h5-6H,1-4H3,(H,14,16).
What are the key properties of tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate?
tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate has a molecular weight of 270.26 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-fluoro-2-methyl-4-nitrophenyl)carbamate is sourced from PubChem (CID 156527879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).