4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid

C9H13NO5S — CID 79209002

IUPAC4-[(2-methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCS(=O)(=O)CC(=O)NC1CC(C=C1)C(=O)O
InChIInChI=1S/C9H13NO5S/c1-16(14,15)5-8(11)10-7-3-2-6(4-7)9(12)13/h2-3,6-7H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyHPGWWNVJVYNKOM-UHFFFAOYSA-N
MW247.27 g/mol
LogP-0.20
Rot. Bonds4

About 4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79209002) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 4-[(2-methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79209002
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name4-[(2-methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCS(=O)(=O)CC(=O)NC1CC(C=C1)C(=O)O
InChIInChI=1S/C9H13NO5S/c1-16(14,15)5-8(11)10-7-3-2-6(4-7)9(12)13/h2-3,6-7H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyHPGWWNVJVYNKOM-UHFFFAOYSA-N
XLogP-0.20
TPSA109.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity420

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 43396578
CID 43396578
CID 51681251
CID 51681251
CID 51681253
CID 51681253
CID 51681255
CID 51681255
CID 51681257
CID 51681257
CID 54931720
CID 54931720
CID 60662818
CID 60662818
CID 64630826
CID 64630826
CID 79192669
CID 79192669
CID 79192679
CID 79192679
CID 79207116
CID 79207116
CID 79208504
CID 79208504

Frequently Asked Questions

What is the IUPAC name of 4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79209002) is 4-[(2-methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid is CS(=O)(=O)CC(=O)NC1CC(C=C1)C(=O)O.
What is the InChIKey of 4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is HPGWWNVJVYNKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-16(14,15)5-8(11)10-7-3-2-6(4-7)9(12)13/h2-3,6-7H,4-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79209002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).