tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate

C28H56N2O2 — CID 129286225

IUPACtert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCCN(CCCCCCCCC)CC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H56N2O2/c1-6-8-10-12-14-16-18-21-29(22-19-17-15-13-11-9-7-2)24-26-20-23-30(25-26)27(31)32-28(3,4)5/h26H,6-25H2,1-5H3
InChIKeyMPIAKUVFJKWKJV-UHFFFAOYSA-N
MW452.77 g/mol
LogP8.05
Rot. Bonds18

About tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 129286225) has the molecular formula C28H56N2O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID129286225
Molecular FormulaC28H56N2O2
Molecular Weight452.77 g/mol
Exact Mass452.43
IUPAC Nametert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCCN(CCCCCCCCC)CC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H56N2O2/c1-6-8-10-12-14-16-18-21-29(22-19-17-15-13-11-9-7-2)24-26-20-23-30(25-26)27(31)32-28(3,4)5/h26H,6-25H2,1-5H3
InChIKeyMPIAKUVFJKWKJV-UHFFFAOYSA-N
XLogP8.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 58.05
H-Bond Donors ≤ 50
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 4-[(dipropylamino)methyl]piperidine-1-carboxylate
CID 123464711
tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate
CID 142498928
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
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 (3S)-3-[[(2-aminoacetyl)-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 96552056
tert-butyl 4-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]piperidine-1-carboxylate
CID 129293457
tert-butyl 4-[2-[3-hexanoyloxypropyl(nonyl)amino]ethyl]piperidine-1-carboxylate
CID 129286620
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate
CID 107092858
tert-butyl 3-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66563919
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate (CID 129286225) is tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate is CCCCCCCCCN(CCCCCCCCC)CC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MPIAKUVFJKWKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O2/c1-6-8-10-12-14-16-18-21-29(22-19-17-15-13-11-9-7-2)24-26-20-23-30(25-26)27(31)32-28(3,4)5/h26H,6-25H2,1-5H3.
What are the key properties of tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 452.77 g/mol, XLogP of 8.05, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129286225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).