[(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

C12H17N3O3S — CID 21015085

IUPAC[(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
SMILESCC(C)C[C@@]1(NC(=O)O)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C12H17N3O3S/c1-7(2)3-12(14-11(17)18)4-9-15(10(12)16)8(5-13)6-19-9/h7-9,14H,3-4,6H2,1-2H3,(H,17,18)/t8-,9+,12-/m1/s1
InChIKeyPEDHNLGSBRIJFW-VDDIYKPWSA-N
MW283.35 g/mol
LogP1.24
Rot. Bonds3

About [(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

[(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 (PubChem CID 21015085) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID21015085
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name[(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
SMILESCC(C)C[C@@]1(NC(=O)O)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C12H17N3O3S/c1-7(2)3-12(14-11(17)18)4-9-15(10(12)16)8(5-13)6-19-9/h7-9,14H,3-4,6H2,1-2H3,(H,17,18)/t8-,9+,12-/m1/s1
InChIKeyPEDHNLGSBRIJFW-VDDIYKPWSA-N
XLogP1.24
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11594120
(3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11701806
(3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 45273408
(3R,6R,7aS)-6-Amino-6-isobutyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 11245132
(3R,6R,7aS)-6-amino-6-isobutyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11245133
(3R,6S,7aS)-6-amino-6-isopropyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11594121
(3R,6S,7aS)-6-Amino-6-((S)-sec-butyl)-5-oxo-hexahydro-pyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 45273409
(3R,6R,7aR)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 67136414
(3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 160425421
6-Amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
CID 21015114
[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-butan-2-yl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 56664469

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C[C@@]1(NC(=O)O)C[C@@H]2SC[C@@H](C#N)N2C1=O.
What is the InChIKey of [(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?
The InChIKey is PEDHNLGSBRIJFW-VDDIYKPWSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7(2)3-12(14-11(17)18)4-9-15(10(12)16)8(5-13)6-19-9/h7-9,14H,3-4,6H2,1-2H3,(H,17,18)/t8-,9+,12-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 283.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 21015085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).