ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate

C27H36FNO3 — CID 10646821

IUPACethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@H]1CCN(CCCCOC(c2ccccc2)c2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C27H36FNO3/c1-3-31-26(30)19-24-15-17-29(20-21(24)2)16-7-8-18-32-27(22-9-5-4-6-10-22)23-11-13-25(28)14-12-23/h4-6,9-14,21,24,27H,3,7-8,15-20H2,1-2H3/t21-,24-,27?/m1/s1
InChIKeyVUHAKXOXQYTMQC-OGKCQMLTSA-N
MW441.59 g/mol
LogP5.62
Rot. Bonds11

About ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate

ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate (PubChem CID 10646821) has the molecular formula C27H36FNO3 and a molecular weight of 441.59 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate
PubChem CID10646821
Molecular FormulaC27H36FNO3
Molecular Weight441.59 g/mol
Exact Mass441.27
IUPAC Nameethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@H]1CCN(CCCCOC(c2ccccc2)c2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C27H36FNO3/c1-3-31-26(30)19-24-15-17-29(20-21(24)2)16-7-8-18-32-27(22-9-5-4-6-10-22)23-11-13-25(28)14-12-23/h4-6,9-14,21,24,27H,3,7-8,15-20H2,1-2H3/t21-,24-,27?/m1/s1
InChIKeyVUHAKXOXQYTMQC-OGKCQMLTSA-N
XLogP5.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.62
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,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate (CID 10646821) is ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate is CCOC(=O)C[C@H]1CCN(CCCCOC(c2ccccc2)c2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate?
The InChIKey is VUHAKXOXQYTMQC-OGKCQMLTSA-N. The full InChI is InChI=1S/C27H36FNO3/c1-3-31-26(30)19-24-15-17-29(20-21(24)2)16-7-8-18-32-27(22-9-5-4-6-10-22)23-11-13-25(28)14-12-23/h4-6,9-14,21,24,27H,3,7-8,15-20H2,1-2H3/t21-,24-,27?/m1/s1.
What are the key properties of ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate?
ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate has a molecular weight of 441.59 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate is sourced from PubChem (CID 10646821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).