(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid

C16H20BrNO3 — CID 124700041

IUPAC(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)CCCCc2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO3/c17-14-7-5-12(6-8-14)3-1-2-4-15(19)18-10-9-13(11-18)16(20)21/h5-8,13H,1-4,9-11H2,(H,20,21)/t13-/m1/s1
InChIKeyLOOQIEPNVWZCNZ-CYBMUJFWSA-N
MW354.24 g/mol
LogP3.10
Rot. Bonds6

About (3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid

(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124700041) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is (3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
PubChem CID124700041
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)CCCCc2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO3/c17-14-7-5-12(6-8-14)3-1-2-4-15(19)18-10-9-13(11-18)16(20)21/h5-8,13H,1-4,9-11H2,(H,20,21)/t13-/m1/s1
InChIKeyLOOQIEPNVWZCNZ-CYBMUJFWSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124696647
(2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid
CID 124700538
1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354317
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
5-(4-bromophenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]pentan-1-one
CID 55791274
5-(4-bromophenyl)-1-(4-cyclopentylpiperazin-1-yl)pentan-1-one
CID 55761211
5-(4-bromophenyl)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]pentan-1-one
CID 55761330
(3R)-1-[4-(2-oxo-1,3-dihydroindol-5-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125134746
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one
CID 19772140

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid (CID 124700041) is (3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)CCCCc2ccc(Br)cc2)C1.
What is the InChIKey of (3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LOOQIEPNVWZCNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-14-7-5-12(6-8-14)3-1-2-4-15(19)18-10-9-13(11-18)16(20)21/h5-8,13H,1-4,9-11H2,(H,20,21)/t13-/m1/s1.
What are the key properties of (3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124700041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).