methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate

C12H16N2O3 — CID 24902855

IUPACmethyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cc(C)ccn2)CN1
InChIInChI=1S/C12H16N2O3/c1-8-3-4-13-11(5-8)17-9-6-10(14-7-9)12(15)16-2/h3-5,9-10,14H,6-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyVPSQSRUZWKJJLZ-UWVGGRQHSA-N
MW236.27 g/mol
LogP0.67
Rot. Bonds3

About methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate (PubChem CID 24902855) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate
PubChem CID24902855
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cc(C)ccn2)CN1
InChIInChI=1S/C12H16N2O3/c1-8-3-4-13-11(5-8)17-9-6-10(14-7-9)12(15)16-2/h3-5,9-10,14H,6-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyVPSQSRUZWKJJLZ-UWVGGRQHSA-N
XLogP0.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate (CID 24902855) is methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2cc(C)ccn2)CN1.
What is the InChIKey of methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate?
The InChIKey is VPSQSRUZWKJJLZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-3-4-13-11(5-8)17-9-6-10(14-7-9)12(15)16-2/h3-5,9-10,14H,6-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 24902855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).