(2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C19H21NO5 — CID 25162567

IUPAC(2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1CC2CCCC(C1)C2=O)NC(=O)c1ccccc1
InChIInChI=1S/C19H21NO5/c21-16(20-18(23)12-5-2-1-3-6-12)11-25-19(24)15-9-13-7-4-8-14(10-15)17(13)22/h1-3,5-6,13-15H,4,7-11H2,(H,20,21,23)
InChIKeyRKIYCCULNPLJQW-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.88
Rot. Bonds4

About (2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate

(2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 25162567) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID25162567
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1CC2CCCC(C1)C2=O)NC(=O)c1ccccc1
InChIInChI=1S/C19H21NO5/c21-16(20-18(23)12-5-2-1-3-6-12)11-25-19(24)15-9-13-7-4-8-14(10-15)17(13)22/h1-3,5-6,13-15H,4,7-11H2,(H,20,21,23)
InChIKeyRKIYCCULNPLJQW-UHFFFAOYSA-N
XLogP1.88
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of (2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 25162567) is (2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for (2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(COC(=O)C1CC2CCCC(C1)C2=O)NC(=O)c1ccccc1.
What is the InChIKey of (2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is RKIYCCULNPLJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c21-16(20-18(23)12-5-2-1-3-6-12)11-25-19(24)15-9-13-7-4-8-14(10-15)17(13)22/h1-3,5-6,13-15H,4,7-11H2,(H,20,21,23).
What are the key properties of (2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
(2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 25162567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).