(2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate

C21H22FNO3 — CID 4963714

IUPAC(2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCc2ccccc2F)(c2ccccc2)CC1
InChIInChI=1S/C21H22FNO3/c1-16(24)23-13-11-21(12-14-23,18-8-3-2-4-9-18)20(25)26-15-17-7-5-6-10-19(17)22/h2-10H,11-15H2,1H3
InChIKeyPFHACGWGZQBXBM-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.45
Rot. Bonds4

About (2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate

(2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate (PubChem CID 4963714) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
PubChem CID4963714
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name(2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCc2ccccc2F)(c2ccccc2)CC1
InChIInChI=1S/C21H22FNO3/c1-16(24)23-13-11-21(12-14-23,18-8-3-2-4-9-18)20(25)26-15-17-7-5-6-10-19(17)22/h2-10H,11-15H2,1H3
InChIKeyPFHACGWGZQBXBM-UHFFFAOYSA-N
XLogP3.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate (CID 4963714) is (2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate is CC(=O)N1CCC(C(=O)OCc2ccccc2F)(c2ccccc2)CC1.
What is the InChIKey of (2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is PFHACGWGZQBXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-16(24)23-13-11-21(12-14-23,18-8-3-2-4-9-18)20(25)26-15-17-7-5-6-10-19(17)22/h2-10H,11-15H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate?
(2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 4963714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).