ethyl 4-pyrrolidin-3-ylbenzoate

C13H17NO2 — CID 116988515

IUPACethyl 4-pyrrolidin-3-ylbenzoate
SMILESCCOC(=O)c1ccc(C2CCNC2)cc1
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)11-5-3-10(4-6-11)12-7-8-14-9-12/h3-6,12,14H,2,7-9H2,1H3
InChIKeyYHJKSLBLLFYUMJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.94
Rot. Bonds3

About ethyl 4-pyrrolidin-3-ylbenzoate

ethyl 4-pyrrolidin-3-ylbenzoate (PubChem CID 116988515) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl 4-pyrrolidin-3-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-pyrrolidin-3-ylbenzoate
PubChem CID116988515
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl 4-pyrrolidin-3-ylbenzoate
SMILESCCOC(=O)c1ccc(C2CCNC2)cc1
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)11-5-3-10(4-6-11)12-7-8-14-9-12/h3-6,12,14H,2,7-9H2,1H3
InChIKeyYHJKSLBLLFYUMJ-UHFFFAOYSA-N
XLogP1.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate
CID 69176656
ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
CID 171851265
acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate
CID 170733767
ethyl 4-pyrrolidin-2-ylbenzoate
CID 146447328
ethyl 2-oxo-2-(4-piperidin-4-ylphenyl)acetate
CID 117407560
ethyl 4-[(2S)-morpholin-2-yl]benzoate
CID 167721608
ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate
CID 170733764
ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride
CID 171338367
ethyl 4-(piperidin-3-ylmethoxy)benzoate
CID 24902373
ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830939
ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate
CID 84754988

Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyrrolidin-3-ylbenzoate?
The IUPAC name of ethyl 4-pyrrolidin-3-ylbenzoate (CID 116988515) is ethyl 4-pyrrolidin-3-ylbenzoate.
What is the SMILES notation for ethyl 4-pyrrolidin-3-ylbenzoate?
The canonical SMILES for ethyl 4-pyrrolidin-3-ylbenzoate is CCOC(=O)c1ccc(C2CCNC2)cc1.
What is the InChIKey of ethyl 4-pyrrolidin-3-ylbenzoate?
The InChIKey is YHJKSLBLLFYUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-16-13(15)11-5-3-10(4-6-11)12-7-8-14-9-12/h3-6,12,14H,2,7-9H2,1H3.
What are the key properties of ethyl 4-pyrrolidin-3-ylbenzoate?
ethyl 4-pyrrolidin-3-ylbenzoate has a molecular weight of 219.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyrrolidin-3-ylbenzoate is sourced from PubChem (CID 116988515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).