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

C17H23NO4 — CID 91715356

IUPAC2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCOc1cccc(C(=O)N2CCCC2C(=O)OCC(C)C)c1
InChIInChI=1S/C17H23NO4/c1-12(2)11-22-17(20)15-8-5-9-18(15)16(19)13-6-4-7-14(10-13)21-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
InChIKeyGQCVPDVHIIWZQU-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.50
Rot. Bonds5

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

2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91715356) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID91715356
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCOc1cccc(C(=O)N2CCCC2C(=O)OCC(C)C)c1
InChIInChI=1S/C17H23NO4/c1-12(2)11-22-17(20)15-8-5-9-18(15)16(19)13-6-4-7-14(10-13)21-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
InChIKeyGQCVPDVHIIWZQU-UHFFFAOYSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate (CID 91715356) is 2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate is COc1cccc(C(=O)N2CCCC2C(=O)OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is GQCVPDVHIIWZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(2)11-22-17(20)15-8-5-9-18(15)16(19)13-6-4-7-14(10-13)21-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3.
What are the key properties of 2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91715356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).