tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate

C32H62N2O4 — CID 142498833

IUPACtert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate
SMILESCCCCCCCCCN(CCCCCCCCC)CC(=O)OCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H62N2O4/c1-6-8-10-12-14-16-18-23-33(24-19-17-15-13-11-9-7-2)28-30(35)37-27-22-29-20-25-34(26-21-29)31(36)38-32(3,4)5/h29H,6-28H2,1-5H3
InChIKeyIZAWYTGLAYSCQI-UHFFFAOYSA-N
MW538.86 g/mol
LogP8.37
Rot. Bonds21

About tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate (PubChem CID 142498833) has the molecular formula C32H62N2O4 and a molecular weight of 538.86 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate
PubChem CID142498833
Molecular FormulaC32H62N2O4
Molecular Weight538.86 g/mol
Exact Mass538.47
IUPAC Nametert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate
SMILESCCCCCCCCCN(CCCCCCCCC)CC(=O)OCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H62N2O4/c1-6-8-10-12-14-16-18-23-33(24-19-17-15-13-11-9-7-2)28-30(35)37-27-22-29-20-25-34(26-21-29)31(36)38-32(3,4)5/h29H,6-28H2,1-5H3
InChIKeyIZAWYTGLAYSCQI-UHFFFAOYSA-N
XLogP8.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.86
LogP ≤ 58.37
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-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate
CID 129286620
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 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 129286225
tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate
CID 142498928
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-[(dipropylamino)methyl]piperidine-1-carboxylate
CID 123464711
1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone
CID 170756932
tert-butyl 4-[3-[di(nonyl)amino]propanoyl]piperazine-1-carboxylate
CID 129286619
tert-butyl 7-nonyl-azacyclododecane-1-carboxylate
CID 139299125
tert-butyl 2-[propyl(undecyl)amino]acetate
CID 146733581
2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate
CID 146260771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate (CID 142498833) is tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate is CCCCCCCCCN(CCCCCCCCC)CC(=O)OCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is IZAWYTGLAYSCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N2O4/c1-6-8-10-12-14-16-18-23-33(24-19-17-15-13-11-9-7-2)28-30(35)37-27-22-29-20-25-34(26-21-29)31(36)38-32(3,4)5/h29H,6-28H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 538.86 g/mol, XLogP of 8.37, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 142498833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).