phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate

C24H21NO6 — CID 21174723

IUPACphenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3C[C@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1)c1ccccc1
InChIInChI=1S/C24H21NO6/c26-18(13-4-2-1-3-5-13)12-30-23(28)14-6-8-16(9-7-14)25-22(27)20-15-10-17-19(11-15)31-24(29)21(17)20/h1-9,15,17,19-21H,10-12H2,(H,25,27)/t15-,17-,19-,20-,21+/m1/s1
InChIKeyLZRQJCWSTAXCHW-SFUAEMGMSA-N
MW419.43 g/mol
LogP2.86
Rot. Bonds6

About phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate

phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate (PubChem CID 21174723) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate.

Molecular Properties

Compound Namephenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
PubChem CID21174723
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Namephenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3C[C@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1)c1ccccc1
InChIInChI=1S/C24H21NO6/c26-18(13-4-2-1-3-5-13)12-30-23(28)14-6-8-16(9-7-14)25-22(27)20-15-10-17-19(11-15)31-24(29)21(17)20/h1-9,15,17,19-21H,10-12H2,(H,25,27)/t15-,17-,19-,20-,21+/m1/s1
InChIKeyLZRQJCWSTAXCHW-SFUAEMGMSA-N
XLogP2.86
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3R,6S,7R,9R)-5-oxo-N-(4-phenacyloxyphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11892660
(1S,3R,6S,7R,9S)-5-oxo-N-(4-phenacyloxyphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98125672
ethyl 4-[[(1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 51704920
(1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124721865
propan-2-yl 4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)amino]benzoate
CID 2965829
propan-2-yl 4-[[(1S,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 98185675
(1S,3S,6S,7R,9S)-N-(4-iodophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525375
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(1R,3S,6R,7R,9R)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438040
(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903575
(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903576
(1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174762

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate?
The IUPAC name of phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate (CID 21174723) is phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate.
What is the SMILES notation for phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate?
The canonical SMILES for phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate is O=C(COC(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3C[C@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1)c1ccccc1.
What is the InChIKey of phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate?
The InChIKey is LZRQJCWSTAXCHW-SFUAEMGMSA-N. The full InChI is InChI=1S/C24H21NO6/c26-18(13-4-2-1-3-5-13)12-30-23(28)14-6-8-16(9-7-14)25-22(27)20-15-10-17-19(11-15)31-24(29)21(17)20/h1-9,15,17,19-21H,10-12H2,(H,25,27)/t15-,17-,19-,20-,21+/m1/s1.
What are the key properties of phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate?
phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate has a molecular weight of 419.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate is sourced from PubChem (CID 21174723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).