3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H19NO4 — CID 43609906

IUPAC3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NC1CCOCC1
InChIInChI=1S/C14H19NO4/c16-13(15-10-3-5-19-6-4-10)11-8-1-2-9(7-8)12(11)14(17)18/h1-2,8-12H,3-7H2,(H,15,16)(H,17,18)
InChIKeyHLJCMKFUPSPFQN-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.80
Rot. Bonds3

About 3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 43609906) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID43609906
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NC1CCOCC1
InChIInChI=1S/C14H19NO4/c16-13(15-10-3-5-19-6-4-10)11-8-1-2-9(7-8)12(11)14(17)18/h1-2,8-12H,3-7H2,(H,15,16)(H,17,18)
InChIKeyHLJCMKFUPSPFQN-UHFFFAOYSA-N
XLogP0.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-3-(cyclododecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152614
(1R,2S,3S,4S)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 903793
(1S,2S,3S,4R)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51024878
(1R,2S,3R,4R)-3-[[4-[[4-[[(1S,2R,3S,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98155200
3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61039761
3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 82726138
(1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98042845
(2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 154871667
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1R,2S,3S,4S)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6567657
(1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40635398
3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81134958

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 43609906) is 3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HLJCMKFUPSPFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c16-13(15-10-3-5-19-6-4-10)11-8-1-2-9(7-8)12(11)14(17)18/h1-2,8-12H,3-7H2,(H,15,16)(H,17,18).
What are the key properties of 3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 43609906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).