tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate

C12H17NO3S — CID 59393627

IUPACtert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1ccsc1
InChIInChI=1S/C12H17NO3S/c1-12(2,3)16-11(15)13-10(7-14)6-9-4-5-17-8-9/h4-5,7-8,10H,6H2,1-3H3,(H,13,15)/t10-/m0/s1
InChIKeyWSVQQQWSUDALOR-JTQLQIEISA-N
MW255.34 g/mol
LogP2.38
Rot. Bonds4

About tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate (PubChem CID 59393627) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate
PubChem CID59393627
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1ccsc1
InChIInChI=1S/C12H17NO3S/c1-12(2,3)16-11(15)13-10(7-14)6-9-4-5-17-8-9/h4-5,7-8,10H,6H2,1-3H3,(H,13,15)/t10-/m0/s1
InChIKeyWSVQQQWSUDALOR-JTQLQIEISA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate (CID 59393627) is tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccsc1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate?
The InChIKey is WSVQQQWSUDALOR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO3S/c1-12(2,3)16-11(15)13-10(7-14)6-9-4-5-17-8-9/h4-5,7-8,10H,6H2,1-3H3,(H,13,15)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate has a molecular weight of 255.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-thiophen-3-ylpropan-2-yl]carbamate is sourced from PubChem (CID 59393627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).