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

C14H21N3O3S — CID 58604482

IUPACtert-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
SMILESCC[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C14H21N3O3S/c1-5-14(16-12(19)20-13(2,3)4)6-10-17(11(14)18)9(7-15)8-21-10/h9-10H,5-6,8H2,1-4H3,(H,16,19)/t9-,10+,14-/m1/s1
InChIKeySWOCJDNBWDKOAP-ISTVAULSSA-N
MW311.41 g/mol
LogP1.86
Rot. Bonds2

About 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

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 (PubChem CID 58604482) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58604482
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nametert-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
SMILESCC[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C14H21N3O3S/c1-5-14(16-12(19)20-13(2,3)4)6-10-17(11(14)18)9(7-15)8-21-10/h9-10H,5-6,8H2,1-4H3,(H,16,19)/t9-,10+,14-/m1/s1
InChIKeySWOCJDNBWDKOAP-ISTVAULSSA-N
XLogP1.86
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11644466
(3R,6R,7aS)-6-amino-6-ethyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11644467
[(3R,6R,7aS)-3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
CID 21015085
6-Amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
CID 21015113
(3-Carbamoyl-5-oxo-hexahydro-pyrrolo[2,1-b]thiazol-6-yl)-carbamic acid tert-butyl ester
CID 21015133
Tert-butyl(3r,6r,7as)-(3-carbamoyl-5-oxohexahydropyrrolo[2,1-b]thiazol-6-yl)-carbamate
CID 21587862
[3-Cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
CID 22238400
6-Amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 56681444
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
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
methyl (3R,6R,7aS)-6-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 58604473
(3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
CID 58604478

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]2SC[C@@H](C#N)N2C1=O.
What is the InChIKey of 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?
The InChIKey is SWOCJDNBWDKOAP-ISTVAULSSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-5-14(16-12(19)20-13(2,3)4)6-10-17(11(14)18)9(7-15)8-21-10/h9-10H,5-6,8H2,1-4H3,(H,16,19)/t9-,10+,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 311.41 g/mol, XLogP of 1.86, 2 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,7aS)-3-cyano-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is sourced from PubChem (CID 58604482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).