heptyl piperidine-3-carboxylate

C13H25NO2 — CID 13360541

IUPACheptyl piperidine-3-carboxylate
SMILESCCCCCCCOC(=O)C1CCCNC1
InChIInChI=1S/C13H25NO2/c1-2-3-4-5-6-10-16-13(15)12-8-7-9-14-11-12/h12,14H,2-11H2,1H3
InChIKeyHELDTXYRDOURBN-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.50
Rot. Bonds7

About heptyl piperidine-3-carboxylate

heptyl piperidine-3-carboxylate (PubChem CID 13360541) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is heptyl piperidine-3-carboxylate.

Molecular Properties

Compound Nameheptyl piperidine-3-carboxylate
PubChem CID13360541
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameheptyl piperidine-3-carboxylate
SMILESCCCCCCCOC(=O)C1CCCNC1
InChIInChI=1S/C13H25NO2/c1-2-3-4-5-6-10-16-13(15)12-8-7-9-14-11-12/h12,14H,2-11H2,1H3
InChIKeyHELDTXYRDOURBN-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.50
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

nonyl cyclopentanecarboxylate
CID 575427
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
ethyl piperidine-3-carboxylate;tetrahydrochloride
CID 141165575
hexadecan-8-yl piperidine-3-carboxylate
CID 129288016
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
3,3-dimethylbutyl (3R)-piperidine-3-carboxylate
CID 81119867
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
2-cyclopropylethyl (3R)-piperidine-3-carboxylate
CID 106202694
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
1-piperidin-3-ylnonan-1-one
CID 116547942

Frequently Asked Questions

What is the IUPAC name of heptyl piperidine-3-carboxylate?
The IUPAC name of heptyl piperidine-3-carboxylate (CID 13360541) is heptyl piperidine-3-carboxylate.
What is the SMILES notation for heptyl piperidine-3-carboxylate?
The canonical SMILES for heptyl piperidine-3-carboxylate is CCCCCCCOC(=O)C1CCCNC1.
What is the InChIKey of heptyl piperidine-3-carboxylate?
The InChIKey is HELDTXYRDOURBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-2-3-4-5-6-10-16-13(15)12-8-7-9-14-11-12/h12,14H,2-11H2,1H3.
What are the key properties of heptyl piperidine-3-carboxylate?
heptyl piperidine-3-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl piperidine-3-carboxylate is sourced from PubChem (CID 13360541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).