tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate

C16H24N2O3 — CID 97171377

IUPACtert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COCc2ccncc2)C1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-9-6-14(10-18)12-20-11-13-4-7-17-8-5-13/h4-5,7-8,14H,6,9-12H2,1-3H3/t14-/m0/s1
InChIKeyKFGJALYMSUBBAY-AWEZNQCLSA-N
MW292.38 g/mol
LogP2.86
Rot. Bonds4

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

tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 97171377) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID97171377
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COCc2ccncc2)C1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-9-6-14(10-18)12-20-11-13-4-7-17-8-5-13/h4-5,7-8,14H,6,9-12H2,1-3H3/t14-/m0/s1
InChIKeyKFGJALYMSUBBAY-AWEZNQCLSA-N
XLogP2.86
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate
CID 170943001
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865
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 (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl (3R)-3-[(2-oxo-2-pyridin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171364
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate
CID 97171383
tert-butyl (3R)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
CID 97172459

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate (CID 97171377) is tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](COCc2ccncc2)C1.
What is the InChIKey of tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is KFGJALYMSUBBAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-9-6-14(10-18)12-20-11-13-4-7-17-8-5-13/h4-5,7-8,14H,6,9-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 97171377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).