methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

C21H31FN2O3 — CID 11552587

IUPACmethyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCCCC[18F])CC1
InChIInChI=1S/C21H31FN2O3/c1-3-19(25)24(18-10-6-4-7-11-18)21(20(26)27-2)12-16-23(17-13-21)15-9-5-8-14-22/h4,6-7,10-11H,3,5,8-9,12-17H2,1-2H3/i22-1
InChIKeyGOHUCAAMBKDPBP-KVTPGWOSSA-N
MW377.49 g/mol
LogP3.58
Rot. Bonds9

About methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 11552587) has the molecular formula C21H31FN2O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID11552587
Molecular FormulaC21H31FN2O3
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Namemethyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCCCC[18F])CC1
InChIInChI=1S/C21H31FN2O3/c1-3-19(25)24(18-10-6-4-7-11-18)21(20(26)27-2)12-16-23(17-13-21)15-9-5-8-14-22/h4,6-7,10-11H,3,5,8-9,12-17H2,1-2H3/i22-1
InChIKeyGOHUCAAMBKDPBP-KVTPGWOSSA-N
XLogP3.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.58
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 methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 11552587) is methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCCCC[18F])CC1.
What is the InChIKey of methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is GOHUCAAMBKDPBP-KVTPGWOSSA-N. The full InChI is InChI=1S/C21H31FN2O3/c1-3-19(25)24(18-10-6-4-7-11-18)21(20(26)27-2)12-16-23(17-13-21)15-9-5-8-14-22/h4,6-7,10-11H,3,5,8-9,12-17H2,1-2H3/i22-1.
What are the key properties of methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-(18F)fluoropentyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 11552587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).