[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid

C8H9N3O3S — CID 21015083

IUPAC[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
SMILESN#C[C@@H]1CS[C@H]2C[C@@H](NC(=O)O)C(=O)N12
InChIInChI=1S/C8H9N3O3S/c9-2-4-3-15-6-1-5(10-8(13)14)7(12)11(4)6/h4-6,10H,1,3H2,(H,13,14)/t4-,5-,6+/m1/s1
InChIKeyVUPHTLSBJGBEHQ-PBXRRBTRSA-N
MW227.24 g/mol
LogP-0.18
Rot. Bonds1

About [(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid

[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid (PubChem CID 21015083) has the molecular formula C8H9N3O3S and a molecular weight of 227.24 g/mol. Its IUPAC name is [(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
PubChem CID21015083
Molecular FormulaC8H9N3O3S
Molecular Weight227.24 g/mol
Exact Mass227.04
IUPAC Name[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
SMILESN#C[C@@H]1CS[C@H]2C[C@@H](NC(=O)O)C(=O)N12
InChIInChI=1S/C8H9N3O3S/c9-2-4-3-15-6-1-5(10-8(13)14)7(12)11(4)6/h4-6,10H,1,3H2,(H,13,14)/t4-,5-,6+/m1/s1
InChIKeyVUPHTLSBJGBEHQ-PBXRRBTRSA-N
XLogP-0.18
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11715517
(3R,6R,7aS)-6-(cyclopentylamino)-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile
CID 45272544
(3R,6S,7aS)-6-amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile
CID 45273413
(3R,6R,7aS)-6-amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11715518
6-Amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 22238407
6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22238410
(3R,6R,7aS)-6-amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 67136333
(3R,6R,7aS)-6-Cyclopentylamino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 67138046
(3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 161006626
(3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
CID 11586586
3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
CID 20671633
[(3R,6R,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
CID 21015079

Frequently Asked Questions

What is the IUPAC name of [(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid?
The IUPAC name of [(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) is [(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid.
What is the SMILES notation for [(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid?
The canonical SMILES for [(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid is N#C[C@@H]1CS[C@H]2C[C@@H](NC(=O)O)C(=O)N12.
What is the InChIKey of [(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid?
The InChIKey is VUPHTLSBJGBEHQ-PBXRRBTRSA-N. The full InChI is InChI=1S/C8H9N3O3S/c9-2-4-3-15-6-1-5(10-8(13)14)7(12)11(4)6/h4-6,10H,1,3H2,(H,13,14)/t4-,5-,6+/m1/s1.
What are the key properties of [(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid?
[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid has a molecular weight of 227.24 g/mol, XLogP of -0.18, 1 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-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid is sourced from PubChem (CID 21015083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).