tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate

C13H19NO5S — CID 170831544

IUPACtert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1csc(C=O)c1
InChIInChI=1S/C13H19NO5S/c1-13(2,3)19-12(18)14-5-10(16)11(17)8-4-9(6-15)20-7-8/h4,6-7,10-11,16-17H,5H2,1-3H3,(H,14,18)
InChIKeyWRIDMGNZPUCFDH-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.48
Rot. Bonds5

About tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170831544) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID170831544
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Nametert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1csc(C=O)c1
InChIInChI=1S/C13H19NO5S/c1-13(2,3)19-12(18)14-5-10(16)11(17)8-4-9(6-15)20-7-8/h4,6-7,10-11,16-17H,5H2,1-3H3,(H,14,18)
InChIKeyWRIDMGNZPUCFDH-UHFFFAOYSA-N
XLogP1.48
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170831615
tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833337
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461
tert-butyl N-[3-(furan-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170831497
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl N-[3-(1,3-benzothiazol-6-yl)-2,3-dihydroxypropyl]carbamate
CID 170832282
tert-butyl N-[3-(2-aminopyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170831631
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
CID 170833086

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate (CID 170831544) is tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1csc(C=O)c1.
What is the InChIKey of tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is WRIDMGNZPUCFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-13(2,3)19-12(18)14-5-10(16)11(17)8-4-9(6-15)20-7-8/h4,6-7,10-11,16-17H,5H2,1-3H3,(H,14,18).
What are the key properties of tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 301.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170831544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).