tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate

C16H21FN2O3 — CID 162353310

IUPACtert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN1c1ccc(F)cc1C=O
InChIInChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)18-9-13-6-7-19(13)14-5-4-12(17)8-11(14)10-20/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,18,21)
InChIKeyATUYJPXDZAAFTJ-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate

tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate (PubChem CID 162353310) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate
PubChem CID162353310
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Nametert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN1c1ccc(F)cc1C=O
InChIInChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)18-9-13-6-7-19(13)14-5-4-12(17)8-11(14)10-20/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,18,21)
InChIKeyATUYJPXDZAAFTJ-UHFFFAOYSA-N
XLogP2.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate (CID 162353310) is tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN1c1ccc(F)cc1C=O.
What is the InChIKey of tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate?
The InChIKey is ATUYJPXDZAAFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)18-9-13-6-7-19(13)14-5-4-12(17)8-11(14)10-20/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate has a molecular weight of 308.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate is sourced from PubChem (CID 162353310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).