(2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H14NO4- — CID 25181268

IUPAC(2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1C2C=CC(C2)[C@H]1C(=O)NCCO
InChIInChI=1S/C11H15NO4/c13-4-3-12-10(14)8-6-1-2-7(5-6)9(8)11(15)16/h1-2,6-9,13H,3-5H2,(H,12,14)(H,15,16)/p-1/t6?,7?,8-,9-/m1/s1
InChIKeyHIPBOCNLZIVYDL-GEPGNKONSA-M
MW224.24 g/mol
LogP-1.72
Rot. Bonds4

About (2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 25181268) has the molecular formula C11H14NO4- and a molecular weight of 224.24 g/mol. Its IUPAC name is (2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID25181268
Molecular FormulaC11H14NO4-
Molecular Weight224.24 g/mol
Exact Mass224.09
IUPAC Name(2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1C2C=CC(C2)[C@H]1C(=O)NCCO
InChIInChI=1S/C11H15NO4/c13-4-3-12-10(14)8-6-1-2-7(5-6)9(8)11(15)16/h1-2,6-9,13H,3-5H2,(H,12,14)(H,15,16)/p-1/t6?,7?,8-,9-/m1/s1
InChIKeyHIPBOCNLZIVYDL-GEPGNKONSA-M
XLogP-1.72
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(Butylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
3-{[3-(2-Oxopyrrolidin-1-yl)propyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17381921
2-[2-(Cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2862533
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
3-{[(2-Ethylhexyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932464
3-{[3-(Morpholin-4-yl)propyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 648291
3-[4-(2-Hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3244451
3-(N-Cyclohexylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 4301998
3-(Cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931588
3-(2-Hydroxy-ethylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3133168
3-[(Tetrahydro-furan-2-ylmethyl)-carbamoyl]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3154342
3-[N-(2-morpholin-4-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic ac id
CID 3173104

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 25181268) is (2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1C2C=CC(C2)[C@H]1C(=O)NCCO.
What is the InChIKey of (2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HIPBOCNLZIVYDL-GEPGNKONSA-M. The full InChI is InChI=1S/C11H15NO4/c13-4-3-12-10(14)8-6-1-2-7(5-6)9(8)11(15)16/h1-2,6-9,13H,3-5H2,(H,12,14)(H,15,16)/p-1/t6?,7?,8-,9-/m1/s1.
What are the key properties of (2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 224.24 g/mol, XLogP of -1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 25181268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).