1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid

C15H19NO4 — CID 648078

IUPAC1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCCCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-2-10-20-12-7-5-11(6-8-12)14(17)16-9-3-4-13(16)15(18)19/h5-8,13H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyMRVWHOSSKWDZJG-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.16
Rot. Bonds5

About 1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid

1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 648078) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID648078
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCCCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-2-10-20-12-7-5-11(6-8-12)14(17)16-9-3-4-13(16)15(18)19/h5-8,13H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyMRVWHOSSKWDZJG-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 648078) is 1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid is CCCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MRVWHOSSKWDZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-10-20-12-7-5-11(6-8-12)14(17)16-9-3-4-13(16)15(18)19/h5-8,13H,2-4,9-10H2,1H3,(H,18,19).
What are the key properties of 1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid?
1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 648078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).