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

C12H17NO4 — CID 245793

IUPAC3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCNC(=O)C1C2C=CC(C1C(=O)O)O2
InChIInChI=1S/C12H17NO4/c1-2-3-6-13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h4-5,7-10H,2-3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeySFKAVQDTLBPTMF-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.20
Rot. Bonds5

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

2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (PubChem CID 245793) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
PubChem CID245793
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCNC(=O)C1C2C=CC(C1C(=O)O)O2
InChIInChI=1S/C12H17NO4/c1-2-3-6-13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h4-5,7-10H,2-3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeySFKAVQDTLBPTMF-UHFFFAOYSA-N
XLogP0.20
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity352

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.20
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
7-Oxabicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(aminocarbonyl)-, ammonium salt (1:1)
CID 13251291
methanamine;(1S,4R)-3-(methylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 49796894
3-(4-Carbamoyl-piperidine-1-carbonyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3148335
3-(Morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3151273
3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6467376
3-Carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 191559
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-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3439579
3-[(Tetrahydrofuran-2-ylmethyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3616929

Frequently Asked Questions

What is the IUPAC name of 2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The IUPAC name of 2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (CID 245793) is 3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The canonical SMILES for 2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is CCCCNC(=O)C1C2C=CC(C1C(=O)O)O2.
What is the InChIKey of 2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The InChIKey is SFKAVQDTLBPTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-3-6-13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h4-5,7-10H,2-3,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is sourced from PubChem (CID 245793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).