4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate

C19H27NO4 — CID 91715358

IUPAC4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCOc1cccc(C(=O)N2CCCC2C(=O)OCCCC(C)C)c1
InChIInChI=1S/C19H27NO4/c1-14(2)7-6-12-24-19(22)17-10-5-11-20(17)18(21)15-8-4-9-16(13-15)23-3/h4,8-9,13-14,17H,5-7,10-12H2,1-3H3
InChIKeyHFSKGBIZKKGQAT-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.28
Rot. Bonds7

About 4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate

4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91715358) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID91715358
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCOc1cccc(C(=O)N2CCCC2C(=O)OCCCC(C)C)c1
InChIInChI=1S/C19H27NO4/c1-14(2)7-6-12-24-19(22)17-10-5-11-20(17)18(21)15-8-4-9-16(13-15)23-3/h4,8-9,13-14,17H,5-7,10-12H2,1-3H3
InChIKeyHFSKGBIZKKGQAT-UHFFFAOYSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.28
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 4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate (CID 91715358) is 4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate is COc1cccc(C(=O)N2CCCC2C(=O)OCCCC(C)C)c1.
What is the InChIKey of 4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is HFSKGBIZKKGQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(2)7-6-12-24-19(22)17-10-5-11-20(17)18(21)15-8-4-9-16(13-15)23-3/h4,8-9,13-14,17H,5-7,10-12H2,1-3H3.
What are the key properties of 4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91715358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).