[(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate

C18H22O3 — CID 99815787

IUPAC[(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate
SMILESC[C@H](Cc1ccccc1)OC(=O)C1C[C@H]2CC[C@@H](C1)C2=O
InChIInChI=1S/C18H22O3/c1-12(9-13-5-3-2-4-6-13)21-18(20)16-10-14-7-8-15(11-16)17(14)19/h2-6,12,14-16H,7-11H2,1H3/t12-,14-,15+,16?/m1/s1
InChIKeyJUXSNZXNUGIVIL-SLHHOWHOSA-N
MW286.37 g/mol
LogP3.17
Rot. Bonds4

About [(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate

[(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate (PubChem CID 99815787) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is [(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate
PubChem CID99815787
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name[(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate
SMILESC[C@H](Cc1ccccc1)OC(=O)C1C[C@H]2CC[C@@H](C1)C2=O
InChIInChI=1S/C18H22O3/c1-12(9-13-5-3-2-4-6-13)21-18(20)16-10-14-7-8-15(11-16)17(14)19/h2-6,12,14-16H,7-11H2,1H3/t12-,14-,15+,16?/m1/s1
InChIKeyJUXSNZXNUGIVIL-SLHHOWHOSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8848063
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7715381
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187144
[3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42971408
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187116
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738643
[(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
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187063
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187004
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
1,2-diphenylethyl 1-methylpiperidine-4-carboxylate
CID 70925787
(4-oxo-1-pyridinyl) 1-phenylpropan-2-yl carbonate
CID 21259829

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of [(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate (CID 99815787) is [(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for [(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for [(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate is C[C@H](Cc1ccccc1)OC(=O)C1C[C@H]2CC[C@@H](C1)C2=O.
What is the InChIKey of [(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is JUXSNZXNUGIVIL-SLHHOWHOSA-N. The full InChI is InChI=1S/C18H22O3/c1-12(9-13-5-3-2-4-6-13)21-18(20)16-10-14-7-8-15(11-16)17(14)19/h2-6,12,14-16H,7-11H2,1H3/t12-,14-,15+,16?/m1/s1.
What are the key properties of [(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate?
[(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-phenylpropan-2-yl] (1R,5S)-8-oxobicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 99815787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).