ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate

C21H31NO3 — CID 66732538

IUPACethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[C@H]1CCN(C)[C@H](CC(C)(C)c2ccccc2)C1
InChIInChI=1S/C21H31NO3/c1-5-25-20(24)14-19(23)16-11-12-22(4)18(13-16)15-21(2,3)17-9-7-6-8-10-17/h6-10,16,18H,5,11-15H2,1-4H3/t16-,18-/m0/s1
InChIKeyDHLLFCDMHWWXOR-WMZOPIPTSA-N
MW345.48 g/mol
LogP3.59
Rot. Bonds7

About ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate

ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate (PubChem CID 66732538) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate
PubChem CID66732538
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nameethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[C@H]1CCN(C)[C@H](CC(C)(C)c2ccccc2)C1
InChIInChI=1S/C21H31NO3/c1-5-25-20(24)14-19(23)16-11-12-22(4)18(13-16)15-21(2,3)17-9-7-6-8-10-17/h6-10,16,18H,5,11-15H2,1-4H3/t16-,18-/m0/s1
InChIKeyDHLLFCDMHWWXOR-WMZOPIPTSA-N
XLogP3.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate 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

ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate
CID 123233940
2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 123644575
(2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid
CID 141283032
methyl (2R,4S)-2-[(4-chlorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730477
4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 123828852
ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate
CID 115138677
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 67082647
methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68500335
2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 123225680
2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate
CID 138594023
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 66732092

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate (CID 66732538) is ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate is CCOC(=O)CC(=O)[C@H]1CCN(C)[C@H](CC(C)(C)c2ccccc2)C1.
What is the InChIKey of ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate?
The InChIKey is DHLLFCDMHWWXOR-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H31NO3/c1-5-25-20(24)14-19(23)16-11-12-22(4)18(13-16)15-21(2,3)17-9-7-6-8-10-17/h6-10,16,18H,5,11-15H2,1-4H3/t16-,18-/m0/s1.
What are the key properties of ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate?
ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate has a molecular weight of 345.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate is sourced from PubChem (CID 66732538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).