tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid

C17H23F3N2O4 — CID 175527197

IUPACtert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid
SMILESCON(C)C(=O)C(F)(F)c1cccc(C(C)N(C(=O)O)C(C)(C)C)c1F
InChIInChI=1S/C17H23F3N2O4/c1-10(22(15(24)25)16(2,3)4)11-8-7-9-12(13(11)18)17(19,20)14(23)21(5)26-6/h7-10H,1-6H3,(H,24,25)
InChIKeyMVSWGVNAPDOGOR-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid

tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid (PubChem CID 175527197) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid
PubChem CID175527197
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Nametert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid
SMILESCON(C)C(=O)C(F)(F)c1cccc(C(C)N(C(=O)O)C(C)(C)C)c1F
InChIInChI=1S/C17H23F3N2O4/c1-10(22(15(24)25)16(2,3)4)11-8-7-9-12(13(11)18)17(19,20)14(23)21(5)26-6/h7-10H,1-6H3,(H,24,25)
InChIKeyMVSWGVNAPDOGOR-UHFFFAOYSA-N
XLogP3.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid (CID 175527197) is tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid is CON(C)C(=O)C(F)(F)c1cccc(C(C)N(C(=O)O)C(C)(C)C)c1F.
What is the InChIKey of tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid?
The InChIKey is MVSWGVNAPDOGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c1-10(22(15(24)25)16(2,3)4)11-8-7-9-12(13(11)18)17(19,20)14(23)21(5)26-6/h7-10H,1-6H3,(H,24,25).
What are the key properties of tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid?
tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid has a molecular weight of 376.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-[1,1-difluoro-2-[methoxy(methyl)amino]-2-oxoethyl]-2-fluorophenyl]ethyl]carbamic acid is sourced from PubChem (CID 175527197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).