tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate

C15H20FNO3 — CID 59988320

IUPACtert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CCC=O)cc1F
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17-10-12-7-6-11(5-4-8-18)9-13(12)16/h6-9H,4-5,10H2,1-3H3,(H,17,19)
InChIKeyJDENOEQIGDVCNC-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.98
Rot. Bonds5

About tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate

tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate (PubChem CID 59988320) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
PubChem CID59988320
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CCC=O)cc1F
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17-10-12-7-6-11(5-4-8-18)9-13(12)16/h6-9H,4-5,10H2,1-3H3,(H,17,19)
InChIKeyJDENOEQIGDVCNC-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate
CID 142209831
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
tert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate
CID 166117690
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate
CID 163390536
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184
2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid
CID 70149395
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate (CID 59988320) is tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CCC=O)cc1F.
What is the InChIKey of tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate?
The InChIKey is JDENOEQIGDVCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17-10-12-7-6-11(5-4-8-18)9-13(12)16/h6-9H,4-5,10H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate?
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate has a molecular weight of 281.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate is sourced from PubChem (CID 59988320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).