2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate

C23H25NO5 — CID 2167593

IUPAC2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate
SMILESC=C1NC(=O)C[C@H](c2ccccc2OCc2ccccc2)[C@H]1C(=O)OCCOC
InChIInChI=1S/C23H25NO5/c1-16-22(23(26)28-13-12-27-2)19(14-21(25)24-16)18-10-6-7-11-20(18)29-15-17-8-4-3-5-9-17/h3-11,19,22H,1,12-15H2,2H3,(H,24,25)/t19-,22+/m1/s1
InChIKeyZZPDGPAPSKVJBV-KNQAVFIVSA-N
MW395.46 g/mol
LogP3.19
Rot. Bonds8

About 2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate

2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate (PubChem CID 2167593) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate
PubChem CID2167593
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate
SMILESC=C1NC(=O)C[C@H](c2ccccc2OCc2ccccc2)[C@H]1C(=O)OCCOC
InChIInChI=1S/C23H25NO5/c1-16-22(23(26)28-13-12-27-2)19(14-21(25)24-16)18-10-6-7-11-20(18)29-15-17-8-4-3-5-9-17/h3-11,19,22H,1,12-15H2,2H3,(H,24,25)/t19-,22+/m1/s1
InChIKeyZZPDGPAPSKVJBV-KNQAVFIVSA-N
XLogP3.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088709
methyl 2-methylidene-6-oxo-4-phenylpiperidine-3-carboxylate
CID 4050196
ethyl (3R,4S)-4-(2-methoxyphenyl)-2,6-dioxopiperidine-3-carboxylate
CID 70454520
2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989652
ethyl 4-methyl-2-oxo-6-(2-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91489236
3-O-ethyl 6-O-methyl (4S,6S,7R)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705465
3-phenylpropyl 2,6-dimethyl-5-(methylcarbamoyl)-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834154
benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3314774
methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834166
2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7853223
N-benzyl-6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2984592
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99735812

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate?
The IUPAC name of 2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate (CID 2167593) is 2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate is C=C1NC(=O)C[C@H](c2ccccc2OCc2ccccc2)[C@H]1C(=O)OCCOC.
What is the InChIKey of 2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate?
The InChIKey is ZZPDGPAPSKVJBV-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H25NO5/c1-16-22(23(26)28-13-12-27-2)19(14-21(25)24-16)18-10-6-7-11-20(18)29-15-17-8-4-3-5-9-17/h3-11,19,22H,1,12-15H2,2H3,(H,24,25)/t19-,22+/m1/s1.
What are the key properties of 2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate?
2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate is sourced from PubChem (CID 2167593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).