(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H15NO4 — CID 91654669

IUPAC(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)NCCO)[C@H]2C=C[C@@H]1C2
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)/t6-,7+,8?,9?/m0/s1
InChIKeyHIPBOCNLZIVYDL-MZUZGICHSA-N
MW225.24 g/mol
LogP-0.38
Rot. Bonds4

About (1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 91654669) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID91654669
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)NCCO)[C@H]2C=C[C@@H]1C2
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)/t6-,7+,8?,9?/m0/s1
InChIKeyHIPBOCNLZIVYDL-MZUZGICHSA-N
XLogP-0.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106305162
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098
(2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106334807
3-(2-cyclohexylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60919439
3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 115515744
3-[(5-hydroxy-4-methylpentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106155572
(2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106142150

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 91654669) is (1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C(C(=O)NCCO)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HIPBOCNLZIVYDL-MZUZGICHSA-N. 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)/t6-,7+,8?,9?/m0/s1.
What are the key properties of (1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of -0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 91654669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).