tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate

C15H22N2O3 — CID 11492840

IUPACtert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1ccncc1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-10-4-5-12(17)11-19-13-6-8-16-9-7-13/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m0/s1
InChIKeyFUHBRKWTDBRYLS-LBPRGKRZSA-N
MW278.35 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 11492840) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate
PubChem CID11492840
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1ccncc1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-10-4-5-12(17)11-19-13-6-8-16-9-7-13/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m0/s1
InChIKeyFUHBRKWTDBRYLS-LBPRGKRZSA-N
XLogP2.86
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate (CID 11492840) is tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccncc1.
What is the InChIKey of tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is FUHBRKWTDBRYLS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-10-4-5-12(17)11-19-13-6-8-16-9-7-13/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11492840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).