1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate

C15H21NO2 — CID 3152959

IUPAC1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)CN2CCCC2)cc1
InChIInChI=1S/C15H21NO2/c1-12-5-7-14(8-6-12)15(17)18-13(2)11-16-9-3-4-10-16/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyQPYGUEXPHAAOCM-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.64
Rot. Bonds4

About 1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate

1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate (PubChem CID 3152959) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate.

Molecular Properties

Compound Name1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
PubChem CID3152959
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)CN2CCCC2)cc1
InChIInChI=1S/C15H21NO2/c1-12-5-7-14(8-6-12)15(17)18-13(2)11-16-9-3-4-10-16/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyQPYGUEXPHAAOCM-UHFFFAOYSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-pyrrolidin-1-ylpropan-2-yl] 4-methoxybenzoate
CID 848692
1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate
CID 71391258
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate
CID 11870139
1-piperidin-1-ylpropan-2-yl 2-methylbenzoate
CID 2928894
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate
CID 755785
1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
CID 5094446
1-piperidin-1-ylpropan-2-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2911466
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
[(2R)-1-morpholin-4-ylpropan-2-yl] 4-fluorobenzoate
CID 844363
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 937091
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate
CID 3151287

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate?
The IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate (CID 3152959) is 1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate.
What is the SMILES notation for 1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate?
The canonical SMILES for 1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate is Cc1ccc(C(=O)OC(C)CN2CCCC2)cc1.
What is the InChIKey of 1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate?
The InChIKey is QPYGUEXPHAAOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-5-7-14(8-6-12)15(17)18-13(2)11-16-9-3-4-10-16/h5-8,13H,3-4,9-11H2,1-2H3.
What are the key properties of 1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate?
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate has a molecular weight of 247.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate is sourced from PubChem (CID 3152959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).