[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C20H25NO4 — CID 7715381

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCN(C)C(=O)[C@@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccccc1
InChIInChI=1S/C20H25NO4/c1-21(2)19(23)18(13-7-4-3-5-8-13)25-20(24)16-11-14-9-6-10-15(12-16)17(14)22/h3-5,7-8,14-16,18H,6,9-12H2,1-2H3/t14-,15+,16?,18-/m0/s1
InChIKeyNPBFILFBAFUAIF-ONYGOOLBSA-N
MW343.42 g/mol
LogP2.75
Rot. Bonds4

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 7715381) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID7715381
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCN(C)C(=O)[C@@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccccc1
InChIInChI=1S/C20H25NO4/c1-21(2)19(23)18(13-7-4-3-5-8-13)25-20(24)16-11-14-9-6-10-15(12-16)17(14)22/h3-5,7-8,14-16,18H,6,9-12H2,1-2H3/t14-,15+,16?,18-/m0/s1
InChIKeyNPBFILFBAFUAIF-ONYGOOLBSA-N
XLogP2.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 27352851
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 8600791
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 51730871
[(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate
CID 99815787
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42967549
N,N-dimethyl-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 42940625
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187116
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187004
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7175161
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187144
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738626
benzhydryl cyclobutanecarboxylate
CID 134016551

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 7715381) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is CN(C)C(=O)[C@@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is NPBFILFBAFUAIF-ONYGOOLBSA-N. The full InChI is InChI=1S/C20H25NO4/c1-21(2)19(23)18(13-7-4-3-5-8-13)25-20(24)16-11-14-9-6-10-15(12-16)17(14)22/h3-5,7-8,14-16,18H,6,9-12H2,1-2H3/t14-,15+,16?,18-/m0/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 7715381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).