tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate

C19H23NO3S — CID 134954246

IUPACtert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate
SMILESCOc1ccc(/C=C/[C@@H](NC(=O)OC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C19H23NO3S/c1-19(2,3)23-18(21)20-16(17-6-5-13-24-17)12-9-14-7-10-15(22-4)11-8-14/h5-13,16H,1-4H3,(H,20,21)/b12-9+/t16-/m1/s1
InChIKeyPOEWTKZHGKDXEJ-ONOODXEBSA-N
MW345.46 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate

tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate (PubChem CID 134954246) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate
PubChem CID134954246
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Nametert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate
SMILESCOc1ccc(/C=C/[C@@H](NC(=O)OC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C19H23NO3S/c1-19(2,3)23-18(21)20-16(17-6-5-13-24-17)12-9-14-7-10-15(22-4)11-8-14/h5-13,16H,1-4H3,(H,20,21)/b12-9+/t16-/m1/s1
InChIKeyPOEWTKZHGKDXEJ-ONOODXEBSA-N
XLogP5.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate (CID 134954246) is tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate is COc1ccc(/C=C/[C@@H](NC(=O)OC(C)(C)C)c2cccs2)cc1.
What is the InChIKey of tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate?
The InChIKey is POEWTKZHGKDXEJ-ONOODXEBSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-19(2,3)23-18(21)20-16(17-6-5-13-24-17)12-9-14-7-10-15(22-4)11-8-14/h5-13,16H,1-4H3,(H,20,21)/b12-9+/t16-/m1/s1.
What are the key properties of tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate?
tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate has a molecular weight of 345.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate is sourced from PubChem (CID 134954246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).