tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate

C22H26FNO4 — CID 102479344

IUPACtert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate
SMILESCC(=O)C[C@@H](c1ccc(F)cc1)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26FNO4/c1-16(25)14-20(18-10-12-19(23)13-11-18)24(21(26)28-22(2,3)4)27-15-17-8-6-5-7-9-17/h5-13,20H,14-15H2,1-4H3/t20-/m0/s1
InChIKeyBUDSZQKVVKBYPC-FQEVSTJZSA-N
MW387.45 g/mol
LogP5.21
Rot. Bonds7

About tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate

tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate (PubChem CID 102479344) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate
PubChem CID102479344
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Nametert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate
SMILESCC(=O)C[C@@H](c1ccc(F)cc1)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26FNO4/c1-16(25)14-20(18-10-12-19(23)13-11-18)24(21(26)28-22(2,3)4)27-15-17-8-6-5-7-9-17/h5-13,20H,14-15H2,1-4H3/t20-/m0/s1
InChIKeyBUDSZQKVVKBYPC-FQEVSTJZSA-N
XLogP5.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate (CID 102479344) is tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate is CC(=O)C[C@@H](c1ccc(F)cc1)N(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate?
The InChIKey is BUDSZQKVVKBYPC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-16(25)14-20(18-10-12-19(23)13-11-18)24(21(26)28-22(2,3)4)27-15-17-8-6-5-7-9-17/h5-13,20H,14-15H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate?
tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate has a molecular weight of 387.45 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 102479344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).