butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate

C18H26FNO3 — CID 118310148

IUPACbutyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(CO)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FNO3/c1-2-3-12-23-17(22)20-10-8-18(14-21,9-11-20)13-15-4-6-16(19)7-5-15/h4-7,21H,2-3,8-14H2,1H3
InChIKeyCKTOMPAYSCLLKQ-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.38
Rot. Bonds6

About butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate

butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 118310148) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID118310148
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Namebutyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(CO)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FNO3/c1-2-3-12-23-17(22)20-10-8-18(14-21,9-11-20)13-15-4-6-16(19)7-5-15/h4-7,21H,2-3,8-14H2,1H3
InChIKeyCKTOMPAYSCLLKQ-UHFFFAOYSA-N
XLogP3.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830
4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 91084745
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220
butyl aziridine-1-carboxylate
CID 12641
4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 69121361
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
butyl 4-(1-hydroxyethyl)-4-phenylpiperidine-1-carboxylate
CID 19960200
butyl 2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 70245325
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone
CID 25371442
1-butoxycarbonyl-4-(2-methoxyethoxy)piperidine-4-carboxylic acid
CID 67036881
(1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene
CID 144903334
butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate
CID 172683680

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate (CID 118310148) is butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(CO)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is CKTOMPAYSCLLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-2-3-12-23-17(22)20-10-8-18(14-21,9-11-20)13-15-4-6-16(19)7-5-15/h4-7,21H,2-3,8-14H2,1H3.
What are the key properties of butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 118310148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).