[(2S)-pyrrolidin-2-yl]methyl benzoate

C12H15NO2 — CID 13373227

IUPAC[(2S)-pyrrolidin-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C12H15NO2/c14-12(10-5-2-1-3-6-10)15-9-11-7-4-8-13-11/h1-3,5-6,11,13H,4,7-9H2/t11-/m0/s1
InChIKeyTVZJQPXKSRIFMO-NSHDSACASA-N
MW205.26 g/mol
LogP1.60
Rot. Bonds3

About [(2S)-pyrrolidin-2-yl]methyl benzoate

[(2S)-pyrrolidin-2-yl]methyl benzoate (PubChem CID 13373227) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is [(2S)-pyrrolidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-pyrrolidin-2-yl]methyl benzoate
PubChem CID13373227
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name[(2S)-pyrrolidin-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C12H15NO2/c14-12(10-5-2-1-3-6-10)15-9-11-7-4-8-13-11/h1-3,5-6,11,13H,4,7-9H2/t11-/m0/s1
InChIKeyTVZJQPXKSRIFMO-NSHDSACASA-N
XLogP1.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-pyrrolidin-2-yl]methyl benzoate?
The IUPAC name of [(2S)-pyrrolidin-2-yl]methyl benzoate (CID 13373227) is [(2S)-pyrrolidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-pyrrolidin-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-pyrrolidin-2-yl]methyl benzoate is O=C(OC[C@@H]1CCCN1)c1ccccc1.
What is the InChIKey of [(2S)-pyrrolidin-2-yl]methyl benzoate?
The InChIKey is TVZJQPXKSRIFMO-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO2/c14-12(10-5-2-1-3-6-10)15-9-11-7-4-8-13-11/h1-3,5-6,11,13H,4,7-9H2/t11-/m0/s1.
What are the key properties of [(2S)-pyrrolidin-2-yl]methyl benzoate?
[(2S)-pyrrolidin-2-yl]methyl benzoate has a molecular weight of 205.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pyrrolidin-2-yl]methyl benzoate is sourced from PubChem (CID 13373227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).