methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate

C14H19NO3 — CID 62734235

IUPACmethyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCC[C@@H]2CO)c1
InChIInChI=1S/C14H19NO3/c1-18-14(17)12-5-2-4-11(8-12)9-15-7-3-6-13(15)10-16/h2,4-5,8,13,16H,3,6-7,9-10H2,1H3/t13-/m1/s1
InChIKeyXYTSRIXPZNLDAR-CYBMUJFWSA-N
MW249.31 g/mol
LogP1.43
Rot. Bonds4

About methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate

methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate (PubChem CID 62734235) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
PubChem CID62734235
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCC[C@@H]2CO)c1
InChIInChI=1S/C14H19NO3/c1-18-14(17)12-5-2-4-11(8-12)9-15-7-3-6-13(15)10-16/h2,4-5,8,13,16H,3,6-7,9-10H2,1H3/t13-/m1/s1
InChIKeyXYTSRIXPZNLDAR-CYBMUJFWSA-N
XLogP1.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-N,N-dimethylbenzamide
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N-[3-[[(2S)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methyl]phenyl]acetamide
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[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
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methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate (CID 62734235) is methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCC[C@@H]2CO)c1.
What is the InChIKey of methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is XYTSRIXPZNLDAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-14(17)12-5-2-4-11(8-12)9-15-7-3-6-13(15)10-16/h2,4-5,8,13,16H,3,6-7,9-10H2,1H3/t13-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate?
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 249.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 62734235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).