tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate

C25H34N2O3 — CID 178134938

IUPACtert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCN(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C25H34N2O3/c1-25(2,3)30-24(28)27-15-14-23(20-27)29-17-16-26(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-13,23H,14-20H2,1-3H3
InChIKeyDVSJQGFKOYNNCQ-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.71
Rot. Bonds8

About tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate (PubChem CID 178134938) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate
PubChem CID178134938
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Nametert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCN(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C25H34N2O3/c1-25(2,3)30-24(28)27-15-14-23(20-27)29-17-16-26(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-13,23H,14-20H2,1-3H3
InChIKeyDVSJQGFKOYNNCQ-UHFFFAOYSA-N
XLogP4.71
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
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CID 170594310
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
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tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
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tert-butyl (3S)-3-[2-(furan-2-yl)-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 71629342
tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate
CID 90236031
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CID 143226936
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
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CID 166066118

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate (CID 178134938) is tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCCN(Cc2ccccc2)Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is DVSJQGFKOYNNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-25(2,3)30-24(28)27-15-14-23(20-27)29-17-16-26(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-13,23H,14-20H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178134938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).