methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate

C26H30O4 — CID 162401506

IUPACmethyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)[C@@H](C[C@@H](C(=O)OCc1ccccc1)c1ccccc1)C2
InChIInChI=1S/C26H30O4/c1-29-25(28)26-14-12-20(13-15-26)22(17-26)16-23(21-10-6-3-7-11-21)24(27)30-18-19-8-4-2-5-9-19/h2-11,20,22-23H,12-18H2,1H3/t20?,22-,23+,26?/m0/s1
InChIKeyGXXVZBOKQPUNTI-SXOBOKEPSA-N
MW406.52 g/mol
LogP5.27
Rot. Bonds7

About methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate

methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 162401506) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID162401506
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Namemethyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)[C@@H](C[C@@H](C(=O)OCc1ccccc1)c1ccccc1)C2
InChIInChI=1S/C26H30O4/c1-29-25(28)26-14-12-20(13-15-26)22(17-26)16-23(21-10-6-3-7-11-21)24(27)30-18-19-8-4-2-5-9-19/h2-11,20,22-23H,12-18H2,1H3/t20?,22-,23+,26?/m0/s1
InChIKeyGXXVZBOKQPUNTI-SXOBOKEPSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-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

methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate
CID 154713972
5-O-benzyl 1-O-methyl (2E,4S)-2-(phenoxymethylidene)-4-phenylpentanedioate
CID 11069746
3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate
CID 174487728
methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate
CID 162401197
benzyl 3-[(3,3-dimethylcyclopentyl)amino]-2-methylpropanoate
CID 106484199
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
benzyl 2-phenylheptanoate
CID 175026183
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484
methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 117272482
methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate
CID 100959867
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate (CID 162401506) is methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CC1)[C@@H](C[C@@H](C(=O)OCc1ccccc1)c1ccccc1)C2.
What is the InChIKey of methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is GXXVZBOKQPUNTI-SXOBOKEPSA-N. The full InChI is InChI=1S/C26H30O4/c1-29-25(28)26-14-12-20(13-15-26)22(17-26)16-23(21-10-6-3-7-11-21)24(27)30-18-19-8-4-2-5-9-19/h2-11,20,22-23H,12-18H2,1H3/t20?,22-,23+,26?/m0/s1.
What are the key properties of methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 162401506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).