(2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H12N2O4S — CID 54421755

IUPAC(2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC=O)C(=O)O
InChIInChI=1S/C9H12N2O4S/c1-8(2)9(7(14)15,10-4-12)11-5(13)3-6(11)16-8/h4,6H,3H2,1-2H3,(H,10,12)(H,14,15)/t6-,9+/m1/s1
InChIKeyWBHUNPYOIPXRIA-MUWHJKNJSA-N
MW244.27 g/mol
LogP-0.40
Rot. Bonds3

About (2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54421755) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is (2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54421755
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name(2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC=O)C(=O)O
InChIInChI=1S/C9H12N2O4S/c1-8(2)9(7(14)15,10-4-12)11-5(13)3-6(11)16-8/h4,6H,3H2,1-2H3,(H,10,12)(H,14,15)/t6-,9+/m1/s1
InChIKeyWBHUNPYOIPXRIA-MUWHJKNJSA-N
XLogP-0.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54421755) is (2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC=O)C(=O)O.
What is the InChIKey of (2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is WBHUNPYOIPXRIA-MUWHJKNJSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-8(2)9(7(14)15,10-4-12)11-5(13)3-6(11)16-8/h4,6H,3H2,1-2H3,(H,10,12)(H,14,15)/t6-,9+/m1/s1.
What are the key properties of (2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54421755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).