ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate

C23H27NO3 — CID 132532994

IUPACethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(Cc2ccccc2)[C@H](c2ccccc2)[C@H]1C=O
InChIInChI=1S/C23H27NO3/c1-2-27-22(26)15-20-13-14-24(16-18-9-5-3-6-10-18)23(21(20)17-25)19-11-7-4-8-12-19/h3-12,17,20-21,23H,2,13-16H2,1H3/t20-,21-,23+/m0/s1
InChIKeyMPMAOBDJFBHGAC-QNWVGRARSA-N
MW365.47 g/mol
LogP4.02
Rot. Bonds7

About ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate

ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate (PubChem CID 132532994) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate
PubChem CID132532994
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Nameethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(Cc2ccccc2)[C@H](c2ccccc2)[C@H]1C=O
InChIInChI=1S/C23H27NO3/c1-2-27-22(26)15-20-13-14-24(16-18-9-5-3-6-10-18)23(21(20)17-25)19-11-7-4-8-12-19/h3-12,17,20-21,23H,2,13-16H2,1H3/t20-,21-,23+/m0/s1
InChIKeyMPMAOBDJFBHGAC-QNWVGRARSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate 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 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
CID 146168791
ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate
CID 100966203
ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
CID 132533004
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
ethyl 2-(1-benzylimidazolidin-2-yl)acetate
CID 134875618
ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813
1-[(4-ethylphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 69396250
ethyl 2-[(1R,2R)-2-phenylcyclopentyl]acetate
CID 141490917
ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate
CID 102577776
4-(3-amino-1-benzylpyrrolidin-2-yl)phenol
CID 82379506
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl 2-[(1S,2S)-2-(2-oxo-4-phenylbutyl)cyclopentyl]acetate
CID 154715240

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate (CID 132532994) is ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate is CCOC(=O)C[C@@H]1CCN(Cc2ccccc2)[C@H](c2ccccc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate?
The InChIKey is MPMAOBDJFBHGAC-QNWVGRARSA-N. The full InChI is InChI=1S/C23H27NO3/c1-2-27-22(26)15-20-13-14-24(16-18-9-5-3-6-10-18)23(21(20)17-25)19-11-7-4-8-12-19/h3-12,17,20-21,23H,2,13-16H2,1H3/t20-,21-,23+/m0/s1.
What are the key properties of ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate?
ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate has a molecular weight of 365.47 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate is sourced from PubChem (CID 132532994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).