ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate

C14H19NO2 — CID 168513962

IUPACethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
SMILESCCOC(=O)c1cccc(C)c1N1CCCC1
InChIInChI=1S/C14H19NO2/c1-3-17-14(16)12-8-6-7-11(2)13(12)15-9-4-5-10-15/h6-8H,3-5,9-10H2,1-2H3
InChIKeyRKDZXQLMVOOBLU-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.77
Rot. Bonds3

About ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate

ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate (PubChem CID 168513962) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
PubChem CID168513962
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
SMILESCCOC(=O)c1cccc(C)c1N1CCCC1
InChIInChI=1S/C14H19NO2/c1-3-17-14(16)12-8-6-7-11(2)13(12)15-9-4-5-10-15/h6-8H,3-5,9-10H2,1-2H3
InChIKeyRKDZXQLMVOOBLU-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(2-ethyl-6-methylphenyl)pyrrolidine
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ethyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
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ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate
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ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate
CID 115935311
ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate
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sodium;ethyl 2-methylbenzoate;hydride
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ethyl 1-methyl-4-oxo-2,3-dihydroquinoline-8-carboxylate
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ethyl 3-amino-2-(2-ethylmorpholin-4-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate (CID 168513962) is ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate is CCOC(=O)c1cccc(C)c1N1CCCC1.
What is the InChIKey of ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate?
The InChIKey is RKDZXQLMVOOBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-17-14(16)12-8-6-7-11(2)13(12)15-9-4-5-10-15/h6-8H,3-5,9-10H2,1-2H3.
What are the key properties of ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate?
ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate has a molecular weight of 233.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 168513962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).