[(2S)-1-methylpyrrolidin-2-yl]methyl benzoate

C13H17NO2 — CID 73351944

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl benzoate
SMILESCN1CCC[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-14-9-5-8-12(14)10-16-13(15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKeyPXVQMUATEFMGFD-LBPRGKRZSA-N
MW219.28 g/mol
LogP1.94
Rot. Bonds3

About [(2S)-1-methylpyrrolidin-2-yl]methyl benzoate

[(2S)-1-methylpyrrolidin-2-yl]methyl benzoate (PubChem CID 73351944) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl benzoate
PubChem CID73351944
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl benzoate
SMILESCN1CCC[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-14-9-5-8-12(14)10-16-13(15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKeyPXVQMUATEFMGFD-LBPRGKRZSA-N
XLogP1.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-Propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)
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8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
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Amyleine hydrochloride
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl benzoate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl benzoate (CID 73351944) is [(2S)-1-methylpyrrolidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl benzoate is CN1CCC[C@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl benzoate?
The InChIKey is PXVQMUATEFMGFD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14-9-5-8-12(14)10-16-13(15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl benzoate?
[(2S)-1-methylpyrrolidin-2-yl]methyl benzoate has a molecular weight of 219.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl benzoate is sourced from PubChem (CID 73351944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).