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

C16H21NO4 — CID 3143065

IUPAC1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)COc1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-11(2)10-21-13-7-5-12(6-8-13)15(18)17-9-3-4-14(17)16(19)20/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyGNSRCYTXQZAXSS-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.41
Rot. Bonds5

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

1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 3143065) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID3143065
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)COc1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-11(2)10-21-13-7-5-12(6-8-13)15(18)17-9-3-4-14(17)16(19)20/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyGNSRCYTXQZAXSS-UHFFFAOYSA-N
XLogP2.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid (CID 3143065) is 1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid is CC(C)COc1ccc(C(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GNSRCYTXQZAXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)10-21-13-7-5-12(6-8-13)15(18)17-9-3-4-14(17)16(19)20/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid?
1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3143065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).