tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate

C12H19NO3S — CID 59161739

IUPACtert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCO)c1ccsc1
InChIInChI=1S/C12H19NO3S/c1-12(2,3)16-11(15)13-10(4-6-14)9-5-7-17-8-9/h5,7-8,10,14H,4,6H2,1-3H3,(H,13,15)
InChIKeySNGDXXFBOLMBCZ-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate

tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate (PubChem CID 59161739) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate
PubChem CID59161739
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Nametert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCO)c1ccsc1
InChIInChI=1S/C12H19NO3S/c1-12(2,3)16-11(15)13-10(4-6-14)9-5-7-17-8-9/h5,7-8,10,14H,4,6H2,1-3H3,(H,13,15)
InChIKeySNGDXXFBOLMBCZ-UHFFFAOYSA-N
XLogP2.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate?
The IUPAC name of tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate (CID 59161739) is tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate is CC(C)(C)OC(=O)NC(CCO)c1ccsc1.
What is the InChIKey of tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate?
The InChIKey is SNGDXXFBOLMBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-12(2,3)16-11(15)13-10(4-6-14)9-5-7-17-8-9/h5,7-8,10,14H,4,6H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate?
tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate has a molecular weight of 257.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate is sourced from PubChem (CID 59161739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).