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

C16H19NO4 — CID 52943075

IUPAC(1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1ccccc1NC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H19NO4/c1-2-9-5-3-4-6-10(9)17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h3-6,11-14H,2,7-8H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13?,14?/m1/s1
InChIKeyHGQCEPSROLGLNZ-KBHBFKLGSA-N
MW289.33 g/mol
LogP2.07
Rot. Bonds4

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

(1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 52943075) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID52943075
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1ccccc1NC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H19NO4/c1-2-9-5-3-4-6-10(9)17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h3-6,11-14H,2,7-8H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13?,14?/m1/s1
InChIKeyHGQCEPSROLGLNZ-KBHBFKLGSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 52943075) is (1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCc1ccccc1NC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HGQCEPSROLGLNZ-KBHBFKLGSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-9-5-3-4-6-10(9)17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h3-6,11-14H,2,7-8H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13?,14?/m1/s1.
What are the key properties of (1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 52943075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).