[2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate

C19H20FNO5 — CID 118976629

IUPAC[2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate
SMILESCC(C)(C)c1c(COC(N)=O)cccc1OC(=O)Oc1ccc(F)cc1
InChIInChI=1S/C19H20FNO5/c1-19(2,3)16-12(11-24-17(21)22)5-4-6-15(16)26-18(23)25-14-9-7-13(20)8-10-14/h4-10H,11H2,1-3H3,(H2,21,22)
InChIKeyPMYRCDBSYPYZRO-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.30
Rot. Bonds4

About [2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate

[2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate (PubChem CID 118976629) has the molecular formula C19H20FNO5 and a molecular weight of 361.37 g/mol. Its IUPAC name is [2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate.

Molecular Properties

Compound Name[2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate
PubChem CID118976629
Molecular FormulaC19H20FNO5
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Name[2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate
SMILESCC(C)(C)c1c(COC(N)=O)cccc1OC(=O)Oc1ccc(F)cc1
InChIInChI=1S/C19H20FNO5/c1-19(2,3)16-12(11-24-17(21)22)5-4-6-15(16)26-18(23)25-14-9-7-13(20)8-10-14/h4-10H,11H2,1-3H3,(H2,21,22)
InChIKeyPMYRCDBSYPYZRO-UHFFFAOYSA-N
XLogP4.30
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate?
The IUPAC name of [2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate (CID 118976629) is [2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate.
What is the SMILES notation for [2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate?
The canonical SMILES for [2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate is CC(C)(C)c1c(COC(N)=O)cccc1OC(=O)Oc1ccc(F)cc1.
What is the InChIKey of [2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate?
The InChIKey is PMYRCDBSYPYZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5/c1-19(2,3)16-12(11-24-17(21)22)5-4-6-15(16)26-18(23)25-14-9-7-13(20)8-10-14/h4-10H,11H2,1-3H3,(H2,21,22).
What are the key properties of [2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate?
[2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate has a molecular weight of 361.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-3-(carbamoyloxymethyl)phenyl] (4-fluorophenyl) carbonate is sourced from PubChem (CID 118976629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).