3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H26N2O4 — CID 91124736

IUPAC3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCN(CCNCC)C(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C16H26N2O4/c1-3-5-9-18(10-8-17-4-2)15(19)13-11-6-7-12(22-11)14(13)16(20)21/h6-7,11-14,17H,3-5,8-10H2,1-2H3,(H,20,21)
InChIKeyWXLJJCCABBFVAP-UHFFFAOYSA-N
MW310.39 g/mol
LogP0.88
Rot. Bonds9

About 3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 91124736) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID91124736
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCN(CCNCC)C(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C16H26N2O4/c1-3-5-9-18(10-8-17-4-2)15(19)13-11-6-7-12(22-11)14(13)16(20)21/h6-7,11-14,17H,3-5,8-10H2,1-2H3,(H,20,21)
InChIKeyWXLJJCCABBFVAP-UHFFFAOYSA-N
XLogP0.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.88
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-(1-Cyclohexen-1-yl)ethyl]amino}carbonyl)-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
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-(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
3-[N-(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-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 91124736) is 3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCN(CCNCC)C(=O)C1C2C=CC(O2)C1C(=O)O.
What is the InChIKey of 3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WXLJJCCABBFVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-3-5-9-18(10-8-17-4-2)15(19)13-11-6-7-12(22-11)14(13)16(20)21/h6-7,11-14,17H,3-5,8-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 310.39 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 91124736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).