tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate

C19H23FN2O4S — CID 68751553

IUPACtert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)C1C(=O)C(c2ccc(F)cc2)C2CN1CS2
InChIInChI=1S/C19H23FN2O4S/c1-19(2,3)26-18(25)21-8-13(23)16-17(24)15(14-9-22(16)10-27-14)11-4-6-12(20)7-5-11/h4-7,14-16H,8-10H2,1-3H3,(H,21,25)
InChIKeyUGWCOZNYRBGQCQ-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate (PubChem CID 68751553) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate
PubChem CID68751553
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Nametert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)C1C(=O)C(c2ccc(F)cc2)C2CN1CS2
InChIInChI=1S/C19H23FN2O4S/c1-19(2,3)26-18(25)21-8-13(23)16-17(24)15(14-9-22(16)10-27-14)11-4-6-12(20)7-5-11/h4-7,14-16H,8-10H2,1-3H3,(H,21,25)
InChIKeyUGWCOZNYRBGQCQ-UHFFFAOYSA-N
XLogP2.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate (CID 68751553) is tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)C1C(=O)C(c2ccc(F)cc2)C2CN1CS2.
What is the InChIKey of tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate?
The InChIKey is UGWCOZNYRBGQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-19(2,3)26-18(25)21-8-13(23)16-17(24)15(14-9-22(16)10-27-14)11-4-6-12(20)7-5-11/h4-7,14-16H,8-10H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 394.47 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4-fluorophenyl)-3-oxo-6-thia-1-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 68751553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).