3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H16ClNO4 — CID 3473189

IUPAC3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO4/c16-9-3-1-8(2-4-9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-4,10-13H,5-7H2,(H,17,18)(H,19,20)
InChIKeyYNGMLSKSWGCPPB-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.83
Rot. Bonds4

About 3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3473189) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3473189
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO4/c16-9-3-1-8(2-4-9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-4,10-13H,5-7H2,(H,17,18)(H,19,20)
InChIKeyYNGMLSKSWGCPPB-UHFFFAOYSA-N
XLogP1.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 3473189) is 3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YNGMLSKSWGCPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c16-9-3-1-8(2-4-9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-4,10-13H,5-7H2,(H,17,18)(H,19,20).
What are the key properties of 3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3473189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).