pentyl 4-methylpiperidine-2-carboxylate

C12H23NO2 — CID 114425079

IUPACpentyl 4-methylpiperidine-2-carboxylate
SMILESCCCCCOC(=O)C1CC(C)CCN1
InChIInChI=1S/C12H23NO2/c1-3-4-5-8-15-12(14)11-9-10(2)6-7-13-11/h10-11,13H,3-9H2,1-2H3
InChIKeyQJIINCVWLFTDNT-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.11
Rot. Bonds5

About pentyl 4-methylpiperidine-2-carboxylate

pentyl 4-methylpiperidine-2-carboxylate (PubChem CID 114425079) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is pentyl 4-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 4-methylpiperidine-2-carboxylate
PubChem CID114425079
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namepentyl 4-methylpiperidine-2-carboxylate
SMILESCCCCCOC(=O)C1CC(C)CCN1
InChIInChI=1S/C12H23NO2/c1-3-4-5-8-15-12(14)11-9-10(2)6-7-13-11/h10-11,13H,3-9H2,1-2H3
InChIKeyQJIINCVWLFTDNT-UHFFFAOYSA-N
XLogP2.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.11
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

heptyl pyrrolidine-2-carboxylate
CID 14777077
octyl (2R)-piperidine-2-carboxylate
CID 11096763
pentyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63842504
hexyl azocane-2-carboxylate
CID 114239843
cyclopentylmethyl 4-methylpiperidine-2-carboxylate
CID 114425097
pentyl piperazine-2-carboxylate
CID 173092252
octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 70134324
butyl (2S)-piperidine-2-carboxylate
CID 54130362
butyl 2-methylpiperidine-4-carboxylate
CID 106743768
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
butan-2-yl 4-methylpiperidine-2-carboxylate
CID 114425052
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678

Frequently Asked Questions

What is the IUPAC name of pentyl 4-methylpiperidine-2-carboxylate?
The IUPAC name of pentyl 4-methylpiperidine-2-carboxylate (CID 114425079) is pentyl 4-methylpiperidine-2-carboxylate.
What is the SMILES notation for pentyl 4-methylpiperidine-2-carboxylate?
The canonical SMILES for pentyl 4-methylpiperidine-2-carboxylate is CCCCCOC(=O)C1CC(C)CCN1.
What is the InChIKey of pentyl 4-methylpiperidine-2-carboxylate?
The InChIKey is QJIINCVWLFTDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-4-5-8-15-12(14)11-9-10(2)6-7-13-11/h10-11,13H,3-9H2,1-2H3.
What are the key properties of pentyl 4-methylpiperidine-2-carboxylate?
pentyl 4-methylpiperidine-2-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-methylpiperidine-2-carboxylate is sourced from PubChem (CID 114425079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).