(1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H27NO4 — CID 54587571

IUPAC(1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H27NO4/c1-2-3-4-5-6-7-10-17-15(18)13-11-8-9-12(21-11)14(13)16(19)20/h11-14H,2-10H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13?,14?/m1/s1
InChIKeyRCIWOCIRDYYERM-KBHBFKLGSA-N
MW297.39 g/mol
LogP2.34
Rot. Bonds9

About (1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 54587571) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is (1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID54587571
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name(1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H27NO4/c1-2-3-4-5-6-7-10-17-15(18)13-11-8-9-12(21-11)14(13)16(19)20/h11-14H,2-10H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13?,14?/m1/s1
InChIKeyRCIWOCIRDYYERM-KBHBFKLGSA-N
XLogP2.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 54587571) is (1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RCIWOCIRDYYERM-KBHBFKLGSA-N. The full InChI is InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-10-17-15(18)13-11-8-9-12(21-11)14(13)16(19)20/h11-14H,2-10H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13?,14?/m1/s1.
What are the key properties of (1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 297.39 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(octylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 54587571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).