methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate

C17H23NO3 — CID 11415039

IUPACmethyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate
SMILESCCCC(C(=O)c1ccc(C(=O)OC)cc1)N1CCCC1
InChIInChI=1S/C17H23NO3/c1-3-6-15(18-11-4-5-12-18)16(19)13-7-9-14(10-8-13)17(20)21-2/h7-10,15H,3-6,11-12H2,1-2H3
InChIKeyRUCXEVOCSDADAL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.92
Rot. Bonds6

About methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate

methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate (PubChem CID 11415039) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate
PubChem CID11415039
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate
SMILESCCCC(C(=O)c1ccc(C(=O)OC)cc1)N1CCCC1
InChIInChI=1S/C17H23NO3/c1-3-6-15(18-11-4-5-12-18)16(19)13-7-9-14(10-8-13)17(20)21-2/h7-10,15H,3-6,11-12H2,1-2H3
InChIKeyRUCXEVOCSDADAL-UHFFFAOYSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate?
The IUPAC name of methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate (CID 11415039) is methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate.
What is the SMILES notation for methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate?
The canonical SMILES for methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate is CCCC(C(=O)c1ccc(C(=O)OC)cc1)N1CCCC1.
What is the InChIKey of methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate?
The InChIKey is RUCXEVOCSDADAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-6-15(18-11-4-5-12-18)16(19)13-7-9-14(10-8-13)17(20)21-2/h7-10,15H,3-6,11-12H2,1-2H3.
What are the key properties of methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate?
methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate has a molecular weight of 289.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-pyrrolidin-1-ylpentanoyl)benzoate is sourced from PubChem (CID 11415039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).