tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate

C15H20FNO3 — CID 59763320

IUPACtert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC=O)Cc1ccccc1F
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17-12(8-9-18)10-11-6-4-5-7-13(11)16/h4-7,9,12H,8,10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyKTLKWCPEOSHWFN-LBPRGKRZSA-N
MW281.33 g/mol
LogP2.85
Rot. Bonds5

About tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 59763320) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
PubChem CID59763320
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC=O)Cc1ccccc1F
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17-12(8-9-18)10-11-6-4-5-7-13(11)16/h4-7,9,12H,8,10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyKTLKWCPEOSHWFN-LBPRGKRZSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (CID 59763320) is tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC=O)Cc1ccccc1F.
What is the InChIKey of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is KTLKWCPEOSHWFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-15(2,3)20-14(19)17-12(8-9-18)10-11-6-4-5-7-13(11)16/h4-7,9,12H,8,10H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 281.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59763320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).