[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C20H25NO5 — CID 7187116

IUPAC[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1ccccc1NC(=O)[C@@H](C)OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O
InChIInChI=1S/C20H25NO5/c1-12(19(23)21-16-8-3-4-9-17(16)25-2)26-20(24)15-10-13-6-5-7-14(11-15)18(13)22/h3-4,8-9,12-15H,5-7,10-11H2,1-2H3,(H,21,23)/t12-,13-,14+,15?/m1/s1
InChIKeyOWQKWNWZTBMDPQ-JKXDFHQYSA-N
MW359.42 g/mol
LogP2.96
Rot. Bonds5

About [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 7187116) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID7187116
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1ccccc1NC(=O)[C@@H](C)OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O
InChIInChI=1S/C20H25NO5/c1-12(19(23)21-16-8-3-4-9-17(16)25-2)26-20(24)15-10-13-6-5-7-14(11-15)18(13)22/h3-4,8-9,12-15H,5-7,10-11H2,1-2H3,(H,21,23)/t12-,13-,14+,15?/m1/s1
InChIKeyOWQKWNWZTBMDPQ-JKXDFHQYSA-N
XLogP2.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187144
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738621
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187004
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 27359764
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98230589
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738626
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42967549
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 8519609
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738628
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544969
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738665
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738643

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 7187116) is [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is COc1ccccc1NC(=O)[C@@H](C)OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O.
What is the InChIKey of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is OWQKWNWZTBMDPQ-JKXDFHQYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-12(19(23)21-16-8-3-4-9-17(16)25-2)26-20(24)15-10-13-6-5-7-14(11-15)18(13)22/h3-4,8-9,12-15H,5-7,10-11H2,1-2H3,(H,21,23)/t12-,13-,14+,15?/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 7187116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).