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

C14H15NO4 — CID 52943233

IUPAC(1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)Nc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H15NO4/c16-13(15-8-4-2-1-3-5-8)11-9-6-7-10(19-9)12(11)14(17)18/h1-5,9-12H,6-7H2,(H,15,16)(H,17,18)/t9-,10+,11?,12?/m1/s1
InChIKeyMFUCMTIVYRQXAH-QKEWWQLBSA-N
MW261.28 g/mol
LogP1.50
Rot. Bonds3

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

(1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 52943233) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID52943233
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)Nc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H15NO4/c16-13(15-8-4-2-1-3-5-8)11-9-6-7-10(19-9)12(11)14(17)18/h1-5,9-12H,6-7H2,(H,15,16)(H,17,18)/t9-,10+,11?,12?/m1/s1
InChIKeyMFUCMTIVYRQXAH-QKEWWQLBSA-N
XLogP1.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 52943233) is (1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C(C(=O)Nc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MFUCMTIVYRQXAH-QKEWWQLBSA-N. The full InChI is InChI=1S/C14H15NO4/c16-13(15-8-4-2-1-3-5-8)11-9-6-7-10(19-9)12(11)14(17)18/h1-5,9-12H,6-7H2,(H,15,16)(H,17,18)/t9-,10+,11?,12?/m1/s1.
What are the key properties of (1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 52943233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).