pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate

C17H22BrNO3 — CID 91738675

IUPACpentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C17H22BrNO3/c1-2-3-4-11-22-17(21)15-9-6-10-19(15)16(20)13-7-5-8-14(18)12-13/h5,7-8,12,15H,2-4,6,9-11H2,1H3
InChIKeyKMIYYWAFOLFZSG-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.79
Rot. Bonds6

About pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate

pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91738675) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91738675
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Namepentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C17H22BrNO3/c1-2-3-4-11-22-17(21)15-9-6-10-19(15)16(20)13-7-5-8-14(18)12-13/h5,7-8,12,15H,2-4,6,9-11H2,1H3
InChIKeyKMIYYWAFOLFZSG-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate (CID 91738675) is pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)c1cccc(Br)c1.
What is the InChIKey of pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is KMIYYWAFOLFZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-2-3-4-11-22-17(21)15-9-6-10-19(15)16(20)13-7-5-8-14(18)12-13/h5,7-8,12,15H,2-4,6,9-11H2,1H3.
What are the key properties of pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate?
pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 368.27 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(3-bromobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91738675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).