tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate

C38H74N2O4 — CID 142498928

IUPACtert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCC(=O)OC)CCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H74N2O4/c1-6-7-8-9-10-11-12-13-16-19-22-25-30-39(31-26-23-20-17-14-15-18-21-24-27-36(41)43-5)32-28-35-29-33-40(34-35)37(42)44-38(2,3)4/h35H,6-34H2,1-5H3
InChIKeyZTAMUBIDOCWRDV-UHFFFAOYSA-N
MW623.02 g/mol
LogP10.71
Rot. Bonds28

About tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 142498928) has the molecular formula C38H74N2O4 and a molecular weight of 623.02 g/mol. Its IUPAC name is tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate
PubChem CID142498928
Molecular FormulaC38H74N2O4
Molecular Weight623.02 g/mol
Exact Mass622.56
IUPAC Nametert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCC(=O)OC)CCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H74N2O4/c1-6-7-8-9-10-11-12-13-16-19-22-25-30-39(31-26-23-20-17-14-15-18-21-24-27-36(41)43-5)32-28-35-29-33-40(34-35)37(42)44-38(2,3)4/h35H,6-34H2,1-5H3
InChIKeyZTAMUBIDOCWRDV-UHFFFAOYSA-N
XLogP10.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.02
LogP ≤ 510.71
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 (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 135380236
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 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 129286225
tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate
CID 142498833
hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one
CID 177193987
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663
heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate
CID 168924638
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 3-(4-hydroxypent-4-enyl)pyrrolidine-1-carboxylate
CID 70323559
1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone
CID 170756932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate (CID 142498928) is tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate is CCCCCCCCCCCCCCN(CCCCCCCCCCCC(=O)OC)CCC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZTAMUBIDOCWRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N2O4/c1-6-7-8-9-10-11-12-13-16-19-22-25-30-39(31-26-23-20-17-14-15-18-21-24-27-36(41)43-5)32-28-35-29-33-40(34-35)37(42)44-38(2,3)4/h35H,6-34H2,1-5H3.
What are the key properties of tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 623.02 g/mol, XLogP of 10.71, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142498928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).