tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate

C22H30FNO4 — CID 10023366

IUPACtert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate
SMILESCC(C)=CCC1CC(C(Cc2cccc(F)c2)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C22H30FNO4/c1-14(2)9-10-16-13-19(27-20(16)25)18(24-21(26)28-22(3,4)5)12-15-7-6-8-17(23)11-15/h6-9,11,16,18-19H,10,12-13H2,1-5H3,(H,24,26)
InChIKeyZNMKIXKXNZWKDL-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.55
Rot. Bonds6

About tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate

tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate (PubChem CID 10023366) has the molecular formula C22H30FNO4 and a molecular weight of 391.48 g/mol. Its IUPAC name is tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate
PubChem CID10023366
Molecular FormulaC22H30FNO4
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Nametert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate
SMILESCC(C)=CCC1CC(C(Cc2cccc(F)c2)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C22H30FNO4/c1-14(2)9-10-16-13-19(27-20(16)25)18(24-21(26)28-22(3,4)5)12-15-7-6-8-17(23)11-15/h6-9,11,16,18-19H,10,12-13H2,1-5H3,(H,24,26)
InChIKeyZNMKIXKXNZWKDL-UHFFFAOYSA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate (CID 10023366) is tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate is CC(C)=CCC1CC(C(Cc2cccc(F)c2)NC(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate?
The InChIKey is ZNMKIXKXNZWKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO4/c1-14(2)9-10-16-13-19(27-20(16)25)18(24-21(26)28-22(3,4)5)12-15-7-6-8-17(23)11-15/h6-9,11,16,18-19H,10,12-13H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate?
tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate has a molecular weight of 391.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-fluorophenyl)-1-[4-(3-methylbut-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamate is sourced from PubChem (CID 10023366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).