methyl 1-(4-phenylbutyl)piperidine-2-carboxylate

C17H25NO2 — CID 114334490

IUPACmethyl 1-(4-phenylbutyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1CCCCc1ccccc1
InChIInChI=1S/C17H25NO2/c1-20-17(19)16-12-6-8-14-18(16)13-7-5-11-15-9-3-2-4-10-15/h2-4,9-10,16H,5-8,11-14H2,1H3
InChIKeyXSEYRYQLBFZUGX-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.04
Rot. Bonds6

About methyl 1-(4-phenylbutyl)piperidine-2-carboxylate

methyl 1-(4-phenylbutyl)piperidine-2-carboxylate (PubChem CID 114334490) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 1-(4-phenylbutyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-phenylbutyl)piperidine-2-carboxylate
PubChem CID114334490
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 1-(4-phenylbutyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1CCCCc1ccccc1
InChIInChI=1S/C17H25NO2/c1-20-17(19)16-12-6-8-14-18(16)13-7-5-11-15-9-3-2-4-10-15/h2-4,9-10,16H,5-8,11-14H2,1H3
InChIKeyXSEYRYQLBFZUGX-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-(4-phenylbutyl)piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 2-[1-(3-phenylpropyl)piperidin-2-yl]acetate
CID 61034555
methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate
CID 170456399
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
methyl (2R)-1-(3-methylsulfanylpropyl)piperidine-2-carboxylate
CID 103737090
methyl 1-(5-aminopentyl)piperidine-2-carboxylate
CID 115533674
methyl (2R)-1-(2-fluoroethyl)piperidine-2-carboxylate
CID 80602594
methyl (2R)-1-[4-(methylamino)-4-oxobutyl]piperidine-2-carboxylate
CID 115537915
methyl 1-[4-(diethylamino)-4-oxobutyl]piperidine-2-carboxylate
CID 115536916
methyl (2R)-1-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxylate
CID 94335033

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-phenylbutyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(4-phenylbutyl)piperidine-2-carboxylate (CID 114334490) is methyl 1-(4-phenylbutyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-phenylbutyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-phenylbutyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1CCCCc1ccccc1.
What is the InChIKey of methyl 1-(4-phenylbutyl)piperidine-2-carboxylate?
The InChIKey is XSEYRYQLBFZUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-20-17(19)16-12-6-8-14-18(16)13-7-5-11-15-9-3-2-4-10-15/h2-4,9-10,16H,5-8,11-14H2,1H3.
What are the key properties of methyl 1-(4-phenylbutyl)piperidine-2-carboxylate?
methyl 1-(4-phenylbutyl)piperidine-2-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-phenylbutyl)piperidine-2-carboxylate is sourced from PubChem (CID 114334490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).