tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate

C14H22FNO3 — CID 70892324

IUPACtert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate
SMILESCN(CCOC1C=CC(F)=CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO3/c1-14(2,3)19-13(17)16(4)9-10-18-12-7-5-11(15)6-8-12/h5-7,12H,8-10H2,1-4H3
InChIKeyGTKLSCUHHXLMJH-UHFFFAOYSA-N
MW271.33 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate

tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate (PubChem CID 70892324) has the molecular formula C14H22FNO3 and a molecular weight of 271.33 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate
PubChem CID70892324
Molecular FormulaC14H22FNO3
Molecular Weight271.33 g/mol
Exact Mass271.16
IUPAC Nametert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate
SMILESCN(CCOC1C=CC(F)=CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO3/c1-14(2,3)19-13(17)16(4)9-10-18-12-7-5-11(15)6-8-12/h5-7,12H,8-10H2,1-4H3
InChIKeyGTKLSCUHHXLMJH-UHFFFAOYSA-N
XLogP3.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate (CID 70892324) is tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate is CN(CCOC1C=CC(F)=CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate?
The InChIKey is GTKLSCUHHXLMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO3/c1-14(2,3)19-13(17)16(4)9-10-18-12-7-5-11(15)6-8-12/h5-7,12H,8-10H2,1-4H3.
What are the key properties of tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate?
tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate has a molecular weight of 271.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate is sourced from PubChem (CID 70892324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).