tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate

C30H58N2O4 — CID 129286620

IUPACtert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate
SMILESCCCCCCCCCN(CCCOC(=O)CCCCC)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H58N2O4/c1-6-8-10-11-12-13-15-21-31(22-16-26-35-28(33)17-14-9-7-2)23-18-27-19-24-32(25-20-27)29(34)36-30(3,4)5/h27H,6-26H2,1-5H3
InChIKeyJLJFENASIXCTAH-UHFFFAOYSA-N
MW510.80 g/mol
LogP7.59
Rot. Bonds19

About tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 129286620) has the molecular formula C30H58N2O4 and a molecular weight of 510.80 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate
PubChem CID129286620
Molecular FormulaC30H58N2O4
Molecular Weight510.80 g/mol
Exact Mass510.44
IUPAC Nametert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate
SMILESCCCCCCCCCN(CCCOC(=O)CCCCC)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H58N2O4/c1-6-8-10-11-12-13-15-21-31(22-16-26-35-28(33)17-14-9-7-2)23-18-27-19-24-32(25-20-27)29(34)36-30(3,4)5/h27H,6-26H2,1-5H3
InChIKeyJLJFENASIXCTAH-UHFFFAOYSA-N
XLogP7.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]piperidine-1-carboxylate
CID 129293457
tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 135380236
tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate
CID 142498833
tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate
CID 142498928
pentyl 4-[3-[1-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperidin-4-yl]propyl-octylamino]butanoate
CID 139547436
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate
CID 129286483
heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate
CID 168924638
1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone
CID 170756932
tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 129286225
tert-butyl 4-[3-[di(nonyl)amino]propanoyl]piperazine-1-carboxylate
CID 129286619
pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
CID 129286608
pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate
CID 142498838

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate (CID 129286620) is tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate is CCCCCCCCCN(CCCOC(=O)CCCCC)CCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is JLJFENASIXCTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N2O4/c1-6-8-10-11-12-13-15-21-31(22-16-26-35-28(33)17-14-9-7-2)23-18-27-19-24-32(25-20-27)29(34)36-30(3,4)5/h27H,6-26H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 510.80 g/mol, XLogP of 7.59, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 129286620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).