methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate

C25H31NO4 — CID 147911505

IUPACmethyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)CC(=O)[C@H]2CCCCN2CCOc2ccccc2)cc1
InChIInChI=1S/C25H31NO4/c1-19(20-11-13-21(14-12-20)25(28)29-2)18-24(27)23-10-6-7-15-26(23)16-17-30-22-8-4-3-5-9-22/h3-5,8-9,11-14,19,23H,6-7,10,15-18H2,1-2H3/t19-,23-/m1/s1
InChIKeyIGFNLVFMZYFRSM-AUSIDOKSSA-N
MW409.53 g/mol
LogP4.47
Rot. Bonds9

About methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate

methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate (PubChem CID 147911505) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate
PubChem CID147911505
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namemethyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)CC(=O)[C@H]2CCCCN2CCOc2ccccc2)cc1
InChIInChI=1S/C25H31NO4/c1-19(20-11-13-21(14-12-20)25(28)29-2)18-24(27)23-10-6-7-15-26(23)16-17-30-22-8-4-3-5-9-22/h3-5,8-9,11-14,19,23H,6-7,10,15-18H2,1-2H3/t19-,23-/m1/s1
InChIKeyIGFNLVFMZYFRSM-AUSIDOKSSA-N
XLogP4.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate 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-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122220426
methyl 4-[(1S)-1-[[(2R,4S)-4-hydroxy-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530127
methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530130
4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid
CID 157270107
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 82224167
1-(5-phenoxypentyl)piperidine-2-carboxylic acid
CID 122040490
methyl 1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylate
CID 115279155
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
1-(3-phenylbutyl)piperidine-2-carboxylic acid
CID 65054037
methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride
CID 158995098
methyl 4-[cyclopropyl(phenyl)methyl]benzoate
CID 164671070

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate (CID 147911505) is methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate is COC(=O)c1ccc([C@H](C)CC(=O)[C@H]2CCCCN2CCOc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate?
The InChIKey is IGFNLVFMZYFRSM-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H31NO4/c1-19(20-11-13-21(14-12-20)25(28)29-2)18-24(27)23-10-6-7-15-26(23)16-17-30-22-8-4-3-5-9-22/h3-5,8-9,11-14,19,23H,6-7,10,15-18H2,1-2H3/t19-,23-/m1/s1.
What are the key properties of methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate?
methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate has a molecular weight of 409.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate is sourced from PubChem (CID 147911505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).