tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate

C17H25FN2O3 — CID 18173959

IUPACtert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate
SMILESC=C(OCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1)N(C)C
InChIInChI=1S/C17H25FN2O3/c1-12(20(5)6)22-11-13-7-8-14(15(18)9-13)10-19-16(21)23-17(2,3)4/h7-9H,1,10-11H2,2-6H3,(H,19,21)
InChIKeyNSJRAFJFQNCSNX-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate

tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate (PubChem CID 18173959) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate
PubChem CID18173959
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Nametert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate
SMILESC=C(OCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1)N(C)C
InChIInChI=1S/C17H25FN2O3/c1-12(20(5)6)22-11-13-7-8-14(15(18)9-13)10-19-16(21)23-17(2,3)4/h7-9H,1,10-11H2,2-6H3,(H,19,21)
InChIKeyNSJRAFJFQNCSNX-UHFFFAOYSA-N
XLogP3.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate (CID 18173959) is tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate is C=C(OCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1)N(C)C.
What is the InChIKey of tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate?
The InChIKey is NSJRAFJFQNCSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-12(20(5)6)22-11-13-7-8-14(15(18)9-13)10-19-16(21)23-17(2,3)4/h7-9H,1,10-11H2,2-6H3,(H,19,21).
What are the key properties of tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate?
tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate has a molecular weight of 324.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[1-(dimethylamino)ethenoxymethyl]-2-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 18173959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).