tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine

C25H36N4O4 — CID 158131089

IUPACtert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1ccncc1.c1cc(OC[C@@H]2CCCN2)ccn1
InChIInChI=1S/C15H22N2O3.C10H14N2O/c1-15(2,3)20-14(18)17-10-4-5-12(17)11-19-13-6-8-16-9-7-13;1-2-9(12-5-1)8-13-10-3-6-11-7-4-10/h6-9,12H,4-5,10-11H2,1-3H3;3-4,6-7,9,12H,1-2,5,8H2/t12-;9-/m00/s1
InChIKeyFSTYNCPPFDGVQO-MATWGEPFSA-N
MW456.59 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine

tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (PubChem CID 158131089) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Nametert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
PubChem CID158131089
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Nametert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1ccncc1.c1cc(OC[C@@H]2CCCN2)ccn1
InChIInChI=1S/C15H22N2O3.C10H14N2O/c1-15(2,3)20-14(18)17-10-4-5-12(17)11-19-13-6-8-16-9-7-13;1-2-9(12-5-1)8-13-10-3-6-11-7-4-10/h6-9,12H,4-5,10-11H2,1-3H3;3-4,6-7,9,12H,1-2,5,8H2/t12-;9-/m00/s1
InChIKeyFSTYNCPPFDGVQO-MATWGEPFSA-N
XLogP4.07
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol
CID 157086129
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 162232789
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride
CID 158709369
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The IUPAC name of tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (CID 158131089) is tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.
What is the SMILES notation for tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The canonical SMILES for tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccncc1.c1cc(OC[C@@H]2CCCN2)ccn1.
What is the InChIKey of tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The InChIKey is FSTYNCPPFDGVQO-MATWGEPFSA-N. The full InChI is InChI=1S/C15H22N2O3.C10H14N2O/c1-15(2,3)20-14(18)17-10-4-5-12(17)11-19-13-6-8-16-9-7-13;1-2-9(12-5-1)8-13-10-3-6-11-7-4-10/h6-9,12H,4-5,10-11H2,1-3H3;3-4,6-7,9,12H,1-2,5,8H2/t12-;9-/m00/s1.
What are the key properties of tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine has a molecular weight of 456.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 158131089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).