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

C11H15NO4 — CID 52940641

IUPAC(1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=CCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C11H15NO4/c1-2-5-12-10(13)8-6-3-4-7(16-6)9(8)11(14)15/h2,6-9H,1,3-5H2,(H,12,13)(H,14,15)/t6-,7+,8?,9?/m1/s1
InChIKeyLBPIEBOZVYOCPQ-DKATWDMPSA-N
MW225.24 g/mol
LogP0.17
Rot. Bonds4

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

(1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 52940641) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID52940641
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=CCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C11H15NO4/c1-2-5-12-10(13)8-6-3-4-7(16-6)9(8)11(14)15/h2,6-9H,1,3-5H2,(H,12,13)(H,14,15)/t6-,7+,8?,9?/m1/s1
InChIKeyLBPIEBOZVYOCPQ-DKATWDMPSA-N
XLogP0.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 52940641) is (1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is C=CCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LBPIEBOZVYOCPQ-DKATWDMPSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-5-12-10(13)8-6-3-4-7(16-6)9(8)11(14)15/h2,6-9H,1,3-5H2,(H,12,13)(H,14,15)/t6-,7+,8?,9?/m1/s1.
What are the key properties of (1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 52940641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).