methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate

C12H15NO2 — CID 14102971

IUPACmethyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](c2ccccc2)CN1
InChIInChI=1S/C12H15NO2/c1-15-12(14)11-7-10(8-13-11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyLYQKWBSCUYMYIR-QWRGUYRKSA-N
MW205.26 g/mol
LogP1.31
Rot. Bonds2

About methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate (PubChem CID 14102971) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate
PubChem CID14102971
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](c2ccccc2)CN1
InChIInChI=1S/C12H15NO2/c1-15-12(14)11-7-10(8-13-11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyLYQKWBSCUYMYIR-QWRGUYRKSA-N
XLogP1.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate (CID 14102971) is methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](c2ccccc2)CN1.
What is the InChIKey of methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate?
The InChIKey is LYQKWBSCUYMYIR-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12(14)11-7-10(8-13-11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 14102971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).