tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate

C20H40N2O2 — CID 113232684

IUPACtert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate
SMILESCCCCCCC(C)NC(C)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H40N2O2/c1-7-8-9-10-12-16(2)21-17(3)18-13-11-14-22(15-18)19(23)24-20(4,5)6/h16-18,21H,7-15H2,1-6H3
InChIKeyJGMKVTVBQLIBKW-UHFFFAOYSA-N
MW340.55 g/mol
LogP4.97
Rot. Bonds8

About tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate

tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate (PubChem CID 113232684) has the molecular formula C20H40N2O2 and a molecular weight of 340.55 g/mol. Its IUPAC name is tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate
PubChem CID113232684
Molecular FormulaC20H40N2O2
Molecular Weight340.55 g/mol
Exact Mass340.31
IUPAC Nametert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate
SMILESCCCCCCC(C)NC(C)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H40N2O2/c1-7-8-9-10-12-16(2)21-17(3)18-13-11-14-22(15-18)19(23)24-20(4,5)6/h16-18,21H,7-15H2,1-6H3
InChIKeyJGMKVTVBQLIBKW-UHFFFAOYSA-N
XLogP4.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.55
LogP ≤ 54.97
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 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 103948614
tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate
CID 107249375
tert-butyl 3-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 65312713
tert-butyl 3-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 104980417
tert-butyl 3-[1-[(4-hydroxy-3-methylbutan-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 103948438
tert-butyl 3-[1-(2-methylpentan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 103949617
tert-butyl 3-[1-(1,1-difluoropropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 107247336
tert-butyl 3-[1-(ethoxyamino)ethyl]piperidine-1-carboxylate
CID 82709755
tert-butyl 3-[1-(2,2-dimethylbutylamino)ethyl]piperidine-1-carboxylate
CID 103460936
tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate
CID 107092858
tert-butyl 3-[1-(cyclohexylamino)ethyl]piperidine-1-carboxylate
CID 103649308

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate (CID 113232684) is tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate is CCCCCCC(C)NC(C)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate?
The InChIKey is JGMKVTVBQLIBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O2/c1-7-8-9-10-12-16(2)21-17(3)18-13-11-14-22(15-18)19(23)24-20(4,5)6/h16-18,21H,7-15H2,1-6H3.
What are the key properties of tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate has a molecular weight of 340.55 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 113232684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).