tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate

C18H23NO2S — CID 23566377

IUPACtert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate
SMILESC[C@H](CNC(=O)OC(C)(C)C)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C18H23NO2S/c1-13(11-19-17(20)21-18(2,3)4)14-5-7-15(8-6-14)16-9-10-22-12-16/h5-10,12-13H,11H2,1-4H3,(H,19,20)/t13-/m1/s1
InChIKeyQBXVNMZYLJOHPZ-CYBMUJFWSA-N
MW317.45 g/mol
LogP5.04
Rot. Bonds4

About tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate

tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate (PubChem CID 23566377) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate
PubChem CID23566377
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Nametert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate
SMILESC[C@H](CNC(=O)OC(C)(C)C)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C18H23NO2S/c1-13(11-19-17(20)21-18(2,3)4)14-5-7-15(8-6-14)16-9-10-22-12-16/h5-10,12-13H,11H2,1-4H3,(H,19,20)/t13-/m1/s1
InChIKeyQBXVNMZYLJOHPZ-CYBMUJFWSA-N
XLogP5.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate (CID 23566377) is tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate is C[C@H](CNC(=O)OC(C)(C)C)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate?
The InChIKey is QBXVNMZYLJOHPZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-13(11-19-17(20)21-18(2,3)4)14-5-7-15(8-6-14)16-9-10-22-12-16/h5-10,12-13H,11H2,1-4H3,(H,19,20)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate?
tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate has a molecular weight of 317.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(4-thiophen-3-ylphenyl)propyl]carbamate is sourced from PubChem (CID 23566377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).