tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate

C22H21FN2O5 — CID 170555657

IUPACtert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(COc2ccc(C#N)c(C3OC=CO3)c2F)c1
InChIInChI=1S/C22H21FN2O5/c1-22(2,3)30-21(26)25-16-6-4-5-14(11-16)13-29-17-8-7-15(12-24)18(19(17)23)20-27-9-10-28-20/h4-11,20H,13H2,1-3H3,(H,25,26)
InChIKeyZGSFGWSPYJNGSK-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.14
Rot. Bonds5

About tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate

tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate (PubChem CID 170555657) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate
PubChem CID170555657
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Nametert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(COc2ccc(C#N)c(C3OC=CO3)c2F)c1
InChIInChI=1S/C22H21FN2O5/c1-22(2,3)30-21(26)25-16-6-4-5-14(11-16)13-29-17-8-7-15(12-24)18(19(17)23)20-27-9-10-28-20/h4-11,20H,13H2,1-3H3,(H,25,26)
InChIKeyZGSFGWSPYJNGSK-UHFFFAOYSA-N
XLogP5.14
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate (CID 170555657) is tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(COc2ccc(C#N)c(C3OC=CO3)c2F)c1.
What is the InChIKey of tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate?
The InChIKey is ZGSFGWSPYJNGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-22(2,3)30-21(26)25-16-6-4-5-14(11-16)13-29-17-8-7-15(12-24)18(19(17)23)20-27-9-10-28-20/h4-11,20H,13H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate?
tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate has a molecular weight of 412.42 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate is sourced from PubChem (CID 170555657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).