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

C8H11N3O4S — CID 21015079

IUPAC[(3R,6R,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
SMILESNC(=O)[C@@H]1CS[C@@H]2C[C@@H](NC(=O)O)C(=O)N21
InChIInChI=1S/C8H11N3O4S/c9-6(12)4-2-16-5-1-3(10-8(14)15)7(13)11(4)5/h3-5,10H,1-2H2,(H2,9,12)(H,14,15)/t3-,4+,5-/m1/s1
InChIKeyKYSYFUKUIQLELI-MROZADKFSA-N
MW245.26 g/mol
LogP-1.22
Rot. Bonds2

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

[(3R,6R,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid (PubChem CID 21015079) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is [(3R,6R,7aR)-3-carbamoyl-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,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
PubChem CID21015079
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name[(3R,6R,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
SMILESNC(=O)[C@@H]1CS[C@@H]2C[C@@H](NC(=O)O)C(=O)N21
InChIInChI=1S/C8H11N3O4S/c9-6(12)4-2-16-5-1-3(10-8(14)15)7(13)11(4)5/h3-5,10H,1-2H2,(H2,9,12)(H,14,15)/t3-,4+,5-/m1/s1
InChIKeyKYSYFUKUIQLELI-MROZADKFSA-N
XLogP-1.22
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(3R,6R,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R,7aR)-3-carbamoyl-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,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid (CID 21015079) is [(3R,6R,7aR)-3-carbamoyl-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,7aR)-3-carbamoyl-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,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid is NC(=O)[C@@H]1CS[C@@H]2C[C@@H](NC(=O)O)C(=O)N21.
What is the InChIKey of [(3R,6R,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid?
The InChIKey is KYSYFUKUIQLELI-MROZADKFSA-N. The full InChI is InChI=1S/C8H11N3O4S/c9-6(12)4-2-16-5-1-3(10-8(14)15)7(13)11(4)5/h3-5,10H,1-2H2,(H2,9,12)(H,14,15)/t3-,4+,5-/m1/s1.
What are the key properties of [(3R,6R,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid?
[(3R,6R,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid has a molecular weight of 245.26 g/mol, XLogP of -1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid is sourced from PubChem (CID 21015079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).