3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H23NO4 — CID 3439579

IUPAC3-(heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCC(C)NC(=O)C1C2C=CC(C1C(=O)O)O2
InChIInChI=1S/C15H23NO4/c1-3-4-5-6-9(2)16-14(17)12-10-7-8-11(20-10)13(12)15(18)19/h7-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQQPSTRPSJRTBSS-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.70
Rot. Bonds7

About 3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3439579) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-(heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3439579
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-(heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCC(C)NC(=O)C1C2C=CC(C1C(=O)O)O2
InChIInChI=1S/C15H23NO4/c1-3-4-5-6-9(2)16-14(17)12-10-7-8-11(20-10)13(12)15(18)19/h7-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQQPSTRPSJRTBSS-UHFFFAOYSA-N
XLogP1.70
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity407

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-{[2-(Cyclohex-1-en-1-yl)ethyl]carbamoyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931752
(1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;N-methylmethanamine
CID 49796886
methanamine;(1S,4R)-3-(methylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 49796894
2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 245793
diexo-3-tert-Butoxycarbonylamino-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25631107
3-(4-Carbamoyl-piperidine-1-carbonyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3148335
3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6467376
3-{[3-(Morpholin-4-yl)propyl]carbamoyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 240667
7-Oxabicyclo[2.2.1]hept-5-ene-2-carboxylicacid, 3-[[(1,1-dimethylethyl)amino]carbonyl]-
CID 245792
3-[(Tetrahydrofuran-2-ylmethyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3616929
3-[(2-Ethylhexyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4050889
3-(Hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 73136003

Frequently Asked Questions

What is the IUPAC name of 3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3439579) is 3-(heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCCC(C)NC(=O)C1C2C=CC(C1C(=O)O)O2.
What is the InChIKey of 3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QQPSTRPSJRTBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-4-5-6-9(2)16-14(17)12-10-7-8-11(20-10)13(12)15(18)19/h7-13H,3-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3439579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).