tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate

C15H22N2O2 — CID 170629812

IUPACtert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccncc2)C1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-9-6-13(11-17)10-12-4-7-16-8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3
InChIKeyNXGOJFPRCJMENO-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 170629812) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID170629812
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nametert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccncc2)C1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-9-6-13(11-17)10-12-4-7-16-8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3
InChIKeyNXGOJFPRCJMENO-UHFFFAOYSA-N
XLogP2.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71630494
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate
CID 170943001
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate
CID 71302834
tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 161346804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate (CID 170629812) is tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccncc2)C1.
What is the InChIKey of tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is NXGOJFPRCJMENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-9-6-13(11-17)10-12-4-7-16-8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170629812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).