tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate

C13H19N3O4S — CID 67136405

IUPACtert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(CO)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C13H19N3O4S/c1-12(2,3)20-11(19)15-13(7-17)4-9-16(10(13)18)8(5-14)6-21-9/h8-9,17H,4,6-7H2,1-3H3,(H,15,19)/t8-,9+,13+/m1/s1
InChIKeyGCCURYZYMMLGNR-ZDMBXUJBSA-N
MW313.38 g/mol
LogP0.44
Rot. Bonds2

About tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate

tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (PubChem CID 67136405) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
PubChem CID67136405
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Nametert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(CO)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C13H19N3O4S/c1-12(2,3)20-11(19)15-13(7-17)4-9-16(10(13)18)8(5-14)6-21-9/h8-9,17H,4,6-7H2,1-3H3,(H,15,19)/t8-,9+,13+/m1/s1
InChIKeyGCCURYZYMMLGNR-ZDMBXUJBSA-N
XLogP0.44
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (CID 67136405) is tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is CC(C)(C)OC(=O)N[C@]1(CO)C[C@@H]2SC[C@@H](C#N)N2C1=O.
What is the InChIKey of tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The InChIKey is GCCURYZYMMLGNR-ZDMBXUJBSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-12(2,3)20-11(19)15-13(7-17)4-9-16(10(13)18)8(5-14)6-21-9/h8-9,17H,4,6-7H2,1-3H3,(H,15,19)/t8-,9+,13+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate has a molecular weight of 313.38 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S,7aS)-3-cyano-6-(hydroxymethyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is sourced from PubChem (CID 67136405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).