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

C15H21NO2 — CID 3152954

IUPAC1-pyrrolidin-1-ylpropan-2-yl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC(C)CN1CCCC1
InChIInChI=1S/C15H21NO2/c1-12-7-3-4-8-14(12)15(17)18-13(2)11-16-9-5-6-10-16/h3-4,7-8,13H,5-6,9-11H2,1-2H3
InChIKeyYVOUZCSKEFXGSC-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.64
Rot. Bonds4

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

1-pyrrolidin-1-ylpropan-2-yl 2-methylbenzoate (PubChem CID 3152954) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylpropan-2-yl 2-methylbenzoate.

Molecular Properties

Compound Name1-pyrrolidin-1-ylpropan-2-yl 2-methylbenzoate
PubChem CID3152954
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-pyrrolidin-1-ylpropan-2-yl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC(C)CN1CCCC1
InChIInChI=1S/C15H21NO2/c1-12-7-3-4-8-14(12)15(17)18-13(2)11-16-9-5-6-10-16/h3-4,7-8,13H,5-6,9-11H2,1-2H3
InChIKeyYVOUZCSKEFXGSC-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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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 2-methylbenzoate?
The IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 2-methylbenzoate (CID 3152954) is 1-pyrrolidin-1-ylpropan-2-yl 2-methylbenzoate.
What is the SMILES notation for 1-pyrrolidin-1-ylpropan-2-yl 2-methylbenzoate?
The canonical SMILES for 1-pyrrolidin-1-ylpropan-2-yl 2-methylbenzoate is Cc1ccccc1C(=O)OC(C)CN1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylpropan-2-yl 2-methylbenzoate?
The InChIKey is YVOUZCSKEFXGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-7-3-4-8-14(12)15(17)18-13(2)11-16-9-5-6-10-16/h3-4,7-8,13H,5-6,9-11H2,1-2H3.
What are the key properties of 1-pyrrolidin-1-ylpropan-2-yl 2-methylbenzoate?
1-pyrrolidin-1-ylpropan-2-yl 2-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 2-methylbenzoate is sourced from PubChem (CID 3152954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).