tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate

C13H21FN2O3 — CID 166410433

IUPACtert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate
SMILESC=CC(=O)NC1CC(F)(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21FN2O3/c1-5-10(17)16-9-6-13(14,7-9)8-15-11(18)19-12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,15,18)(H,16,17)
InChIKeyXUTXGRHTMYMCQF-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.68
Rot. Bonds4

About tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate

tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate (PubChem CID 166410433) has the molecular formula C13H21FN2O3 and a molecular weight of 272.32 g/mol. Its IUPAC name is tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate
PubChem CID166410433
Molecular FormulaC13H21FN2O3
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Nametert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate
SMILESC=CC(=O)NC1CC(F)(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21FN2O3/c1-5-10(17)16-9-6-13(14,7-9)8-15-11(18)19-12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,15,18)(H,16,17)
InChIKeyXUTXGRHTMYMCQF-UHFFFAOYSA-N
XLogP1.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(1R,3S)-1-fluoro-3-(prop-2-enoylamino)cyclopentyl]methyl]carbamate
CID 166415186
tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate
CID 108919759
tert-butyl N-[(3-fluoroazetidin-3-yl)methyl]carbamate;hydrochloride
CID 118998436
tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate
CID 166416215
tert-butyl N-[(3-amino-1-fluorocyclohexyl)methyl]carbamate
CID 130067864
tert-butyl N-[(4-fluoro-1-methylpiperidin-4-yl)methyl]carbamate
CID 140958930
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024
tert-butyl N-[1-[(prop-2-enoylamino)methyl]cyclohexyl]carbamate
CID 139520312
tert-butyl N-(3,3-dimethoxycyclobutyl)carbamate
CID 142054635
N-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enamide
CID 12991967
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569
tert-butyl N-prop-2-enoylcarbamate
CID 14817908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate (CID 166410433) is tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate is C=CC(=O)NC1CC(F)(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate?
The InChIKey is XUTXGRHTMYMCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3/c1-5-10(17)16-9-6-13(14,7-9)8-15-11(18)19-12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,15,18)(H,16,17).
What are the key properties of tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate?
tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate has a molecular weight of 272.32 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate is sourced from PubChem (CID 166410433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).