tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate

C24H27FN2O3 — CID 56950404

IUPACtert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate
SMILESCN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C24H27FN2O3/c1-23(2,3)30-22(28)27(4)13-5-12-24(19-7-9-20(25)10-8-19)21-11-6-17(15-26)14-18(21)16-29-24/h6-11,14H,5,12-13,16H2,1-4H3/t24-/m0/s1
InChIKeyZKYATECKKMVXFP-DEOSSOPVSA-N
MW410.49 g/mol
LogP5.12
Rot. Bonds5

About tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate

tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate (PubChem CID 56950404) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate
PubChem CID56950404
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Nametert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate
SMILESCN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C24H27FN2O3/c1-23(2,3)30-22(28)27(4)13-5-12-24(19-7-9-20(25)10-8-19)21-11-6-17(15-26)14-18(21)16-29-24/h6-11,14H,5,12-13,16H2,1-4H3/t24-/m0/s1
InChIKeyZKYATECKKMVXFP-DEOSSOPVSA-N
XLogP5.12
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate (CID 56950404) is tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate is CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate?
The InChIKey is ZKYATECKKMVXFP-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-23(2,3)30-22(28)27(4)13-5-12-24(19-7-9-20(25)10-8-19)21-11-6-17(15-26)14-18(21)16-29-24/h6-11,14H,5,12-13,16H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate?
tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate has a molecular weight of 410.49 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 56950404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).