(1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H14N2O6-2 — CID 11896387

IUPAC(1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])CNC(=O)CNC(=O)[C@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H16N2O6/c16-8(14-5-9(17)18)4-15-12(19)10-6-1-2-7(3-6)11(10)13(20)21/h1-2,6-7,10-11H,3-5H2,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/p-2/t6-,7+,10+,11-/m0/s1
InChIKeyKIMYKZICBDZYHY-HJGGDWJDSA-L
MW294.26 g/mol
LogP-3.84
Rot. Bonds6

About (1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11896387) has the molecular formula C13H14N2O6-2 and a molecular weight of 294.26 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11896387
Molecular FormulaC13H14N2O6-2
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name(1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])CNC(=O)CNC(=O)[C@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H16N2O6/c16-8(14-5-9(17)18)4-15-12(19)10-6-1-2-7(3-6)11(10)13(20)21/h1-2,6-7,10-11H,3-5H2,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/p-2/t6-,7+,10+,11-/m0/s1
InChIKeyKIMYKZICBDZYHY-HJGGDWJDSA-L
XLogP-3.84
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-3.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11896387) is (1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])CNC(=O)CNC(=O)[C@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KIMYKZICBDZYHY-HJGGDWJDSA-L. The full InChI is InChI=1S/C13H16N2O6/c16-8(14-5-9(17)18)4-15-12(19)10-6-1-2-7(3-6)11(10)13(20)21/h1-2,6-7,10-11H,3-5H2,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/p-2/t6-,7+,10+,11-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 294.26 g/mol, XLogP of -3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11896387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).