tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate

C12H17N3O3S — CID 58589759

IUPACtert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C12H17N3O3S/c1-12(2,3)18-11(17)14-8-4-9-15(10(8)16)7(5-13)6-19-9/h7-9H,4,6H2,1-3H3,(H,14,17)/t7-,8-,9?/m1/s1
InChIKeyUTEPDLZHKZZOHS-ZAZKALAHSA-N
MW283.35 g/mol
LogP1.08
Rot. Bonds1

About tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate

tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (PubChem CID 58589759) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
PubChem CID58589759
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Nametert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C12H17N3O3S/c1-12(2,3)18-11(17)14-8-4-9-15(10(8)16)7(5-13)6-19-9/h7-9H,4,6H2,1-3H3,(H,14,17)/t7-,8-,9?/m1/s1
InChIKeyUTEPDLZHKZZOHS-ZAZKALAHSA-N
XLogP1.08
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate with MolForge

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Related Compounds

[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
CID 21015083
(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 21015091
6-tert-Butoxycarbonylamino-5-oxo-hexahydro-pyrrolo[2,1-b]thiazole-3-carboxylic acid methyl ester
CID 21015128
(3-Carbamoyl-5-oxo-hexahydro-pyrrolo[2,1-b]thiazol-6-yl)-carbamic acid tert-butyl ester
CID 21015133
Methyl(3r,6r,7as)-6-tert-butoxycarbonylamino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carboxylate
CID 21587861
Tert-butyl(3r,6r,7as)-(3-carbamoyl-5-oxohexahydropyrrolo[2,1-b]thiazol-6-yl)-carbamate
CID 21587862
(3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl)carbamic acid
CID 22238413
tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 58589760
tert-butyl N-[(3R,6R,7aS)-3-cyano-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 58604482
methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 58604486
tert-butyl N-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]carbamate
CID 59941001
methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate
CID 67137215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (CID 58589759) is tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC2SC[C@@H](C#N)N2C1=O.
What is the InChIKey of tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The InChIKey is UTEPDLZHKZZOHS-ZAZKALAHSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(2,3)18-11(17)14-8-4-9-15(10(8)16)7(5-13)6-19-9/h7-9H,4,6H2,1-3H3,(H,14,17)/t7-,8-,9?/m1/s1.
What are the key properties of tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate has a molecular weight of 283.35 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is sourced from PubChem (CID 58589759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).