butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate

C17H23NO4 — CID 91715345

IUPACbutyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)c1cccc(OC)c1
InChIInChI=1S/C17H23NO4/c1-3-4-11-22-17(20)15-9-6-10-18(15)16(19)13-7-5-8-14(12-13)21-2/h5,7-8,12,15H,3-4,6,9-11H2,1-2H3
InChIKeyOLGWMAIFJFDZHV-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.64
Rot. Bonds6

About butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate

butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91715345) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID91715345
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namebutyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)c1cccc(OC)c1
InChIInChI=1S/C17H23NO4/c1-3-4-11-22-17(20)15-9-6-10-18(15)16(19)13-7-5-8-14(12-13)21-2/h5,7-8,12,15H,3-4,6,9-11H2,1-2H3
InChIKeyOLGWMAIFJFDZHV-UHFFFAOYSA-N
XLogP2.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate (CID 91715345) is butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate is CCCCOC(=O)C1CCCN1C(=O)c1cccc(OC)c1.
What is the InChIKey of butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is OLGWMAIFJFDZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-4-11-22-17(20)15-9-6-10-18(15)16(19)13-7-5-8-14(12-13)21-2/h5,7-8,12,15H,3-4,6,9-11H2,1-2H3.
What are the key properties of butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91715345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).