1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid

C17H23NO4 — CID 3102735

IUPAC1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-12(2)9-11-22-14-7-5-13(6-8-14)16(19)18-10-3-4-15(18)17(20)21/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyHTFZGKHPEKFNAR-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.80
Rot. Bonds6

About 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid

1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 3102735) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID3102735
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-12(2)9-11-22-14-7-5-13(6-8-14)16(19)18-10-3-4-15(18)17(20)21/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyHTFZGKHPEKFNAR-UHFFFAOYSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid (CID 3102735) is 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid is CC(C)CCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HTFZGKHPEKFNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(2)9-11-22-14-7-5-13(6-8-14)16(19)18-10-3-4-15(18)17(20)21/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,20,21).
What are the key properties of 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid?
1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3102735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).