[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C23H31NO4 — CID 51730871

IUPAC[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCCC[C@@H](NC(=O)[C@H](C)OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccccc1
InChIInChI=1S/C23H31NO4/c1-3-8-20(16-9-5-4-6-10-16)24-22(26)15(2)28-23(27)19-13-17-11-7-12-18(14-19)21(17)25/h4-6,9-10,15,17-20H,3,7-8,11-14H2,1-2H3,(H,24,26)/t15-,17-,18+,19?,20+/m0/s1
InChIKeyAVINPAHSNUFHGZ-BJYDCXRDSA-N
MW385.50 g/mol
LogP3.97
Rot. Bonds7

About [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 51730871) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID51730871
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCCC[C@@H](NC(=O)[C@H](C)OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccccc1
InChIInChI=1S/C23H31NO4/c1-3-8-20(16-9-5-4-6-10-16)24-22(26)15(2)28-23(27)19-13-17-11-7-12-18(14-19)21(17)25/h4-6,9-10,15,17-20H,3,7-8,11-14H2,1-2H3,(H,24,26)/t15-,17-,18+,19?,20+/m0/s1
InChIKeyAVINPAHSNUFHGZ-BJYDCXRDSA-N
XLogP3.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46811219
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 46660862
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187116
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738626
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 46810097
1-cyclohexyl-1-ethyl-3-(1-phenylbutyl)urea
CID 112806156
(2R)-2-chloro-N-[(1S)-1-phenylbutyl]propanamide
CID 2466708
[(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate
CID 99815787
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738621
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate
CID 55366093
[(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
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442495

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 51730871) is [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is CCC[C@@H](NC(=O)[C@H](C)OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is AVINPAHSNUFHGZ-BJYDCXRDSA-N. The full InChI is InChI=1S/C23H31NO4/c1-3-8-20(16-9-5-4-6-10-16)24-22(26)15(2)28-23(27)19-13-17-11-7-12-18(14-19)21(17)25/h4-6,9-10,15,17-20H,3,7-8,11-14H2,1-2H3,(H,24,26)/t15-,17-,18+,19?,20+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 385.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 51730871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).