methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate

C24H27NO5 — CID 170111326

IUPACmethyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCOC(=O)C1C(OCc2ccccc2)[C@H]2CC[C@H]2N1CC(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO5/c1-28-24(27)22-23(30-16-18-10-6-3-7-11-18)19-12-13-20(19)25(22)14-21(26)29-15-17-8-4-2-5-9-17/h2-11,19-20,22-23H,12-16H2,1H3/t19-,20+,22?,23?/m0/s1
InChIKeyXWSRXDFUAIRTOV-PGOHRPEISA-N
MW409.48 g/mol
LogP2.95
Rot. Bonds8

About methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate

methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 170111326) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID170111326
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namemethyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCOC(=O)C1C(OCc2ccccc2)[C@H]2CC[C@H]2N1CC(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO5/c1-28-24(27)22-23(30-16-18-10-6-3-7-11-18)19-12-13-20(19)25(22)14-21(26)29-15-17-8-4-2-5-9-17/h2-11,19-20,22-23H,12-16H2,1H3/t19-,20+,22?,23?/m0/s1
InChIKeyXWSRXDFUAIRTOV-PGOHRPEISA-N
XLogP2.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
2-O-benzyl 3-O-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056806
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate
CID 11215029
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate
CID 59404507
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
(1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde
CID 170111325
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate (CID 170111326) is methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate is COC(=O)C1C(OCc2ccccc2)[C@H]2CC[C@H]2N1CC(=O)OCc1ccccc1.
What is the InChIKey of methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is XWSRXDFUAIRTOV-PGOHRPEISA-N. The full InChI is InChI=1S/C24H27NO5/c1-28-24(27)22-23(30-16-18-10-6-3-7-11-18)19-12-13-20(19)25(22)14-21(26)29-15-17-8-4-2-5-9-17/h2-11,19-20,22-23H,12-16H2,1H3/t19-,20+,22?,23?/m0/s1.
What are the key properties of methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate?
methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 170111326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).