2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C14H19NO5S — CID 60846071

IUPAC2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C1CC2C=CC1C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c16-13(17)7-15(11-3-4-21(19,20)8-11)14(18)12-6-9-1-2-10(12)5-9/h1-2,9-12H,3-8H2,(H,16,17)
InChIKeyZZUORXCKZFVBHG-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.30
Rot. Bonds4

About 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60846071) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60846071
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C1CC2C=CC1C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c16-13(17)7-15(11-3-4-21(19,20)8-11)14(18)12-6-9-1-2-10(12)5-9/h1-2,9-12H,3-8H2,(H,16,17)
InChIKeyZZUORXCKZFVBHG-UHFFFAOYSA-N
XLogP0.30
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98426468
2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid
CID 54946073
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61198992
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-2-enoyl)amino]acetic acid
CID 60846246
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid
CID 66423067
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125
2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid
CID 104596593

Frequently Asked Questions

What is the IUPAC name of 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60846071) is 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is O=C(O)CN(C(=O)C1CC2C=CC1C2)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is ZZUORXCKZFVBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c16-13(17)7-15(11-3-4-21(19,20)8-11)14(18)12-6-9-1-2-10(12)5-9/h1-2,9-12H,3-8H2,(H,16,17).
What are the key properties of 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60846071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).