ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate

C27H37NO3 — CID 10812222

IUPACethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(CCCCOC(c2ccccc2)c2ccccc2)C[C@H]1C
InChIInChI=1S/C27H37NO3/c1-3-30-26(29)20-25-16-18-28(21-22(25)2)17-10-11-19-31-27(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-9,12-15,22,25,27H,3,10-11,16-21H2,1-2H3/t22-,25+/m1/s1
InChIKeyYQAHNAZYRQXSIC-RDGATRHJSA-N
MW423.60 g/mol
LogP5.48
Rot. Bonds11

About ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate

ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate (PubChem CID 10812222) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate
PubChem CID10812222
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Nameethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(CCCCOC(c2ccccc2)c2ccccc2)C[C@H]1C
InChIInChI=1S/C27H37NO3/c1-3-30-26(29)20-25-16-18-28(21-22(25)2)17-10-11-19-31-27(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-9,12-15,22,25,27H,3,10-11,16-21H2,1-2H3/t22-,25+/m1/s1
InChIKeyYQAHNAZYRQXSIC-RDGATRHJSA-N
XLogP5.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate (CID 10812222) is ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate is CCOC(=O)C[C@@H]1CCN(CCCCOC(c2ccccc2)c2ccccc2)C[C@H]1C.
What is the InChIKey of ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate?
The InChIKey is YQAHNAZYRQXSIC-RDGATRHJSA-N. The full InChI is InChI=1S/C27H37NO3/c1-3-30-26(29)20-25-16-18-28(21-22(25)2)17-10-11-19-31-27(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-9,12-15,22,25,27H,3,10-11,16-21H2,1-2H3/t22-,25+/m1/s1.
What are the key properties of ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate?
ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate has a molecular weight of 423.60 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate is sourced from PubChem (CID 10812222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).