(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid

C17H23NO3 — CID 124696647

IUPAC(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CCCCC(=O)N2CC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO3/c1-13-6-8-14(9-7-13)4-2-3-5-16(19)18-11-10-15(12-18)17(20)21/h6-9,15H,2-5,10-12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyQIXWNPQMIZWXST-HNNXBMFYSA-N
MW289.38 g/mol
LogP2.64
Rot. Bonds6

About (3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124696647) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid
PubChem CID124696647
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CCCCC(=O)N2CC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO3/c1-13-6-8-14(9-7-13)4-2-3-5-16(19)18-11-10-15(12-18)17(20)21/h6-9,15H,2-5,10-12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyQIXWNPQMIZWXST-HNNXBMFYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.64
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

(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124700041
1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 111561727
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846
1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354317
4-[4-(4-methylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119238769
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
1-[5-(4-methylphenyl)pentanoyl]piperidine-2-carboxylic acid
CID 119176003
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 119645010
1-(3-aminopiperidin-1-yl)-4-(4-methylphenyl)butan-1-one
CID 115277247
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 60602172

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid (CID 124696647) is (3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(CCCCC(=O)N2CC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QIXWNPQMIZWXST-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-6-8-14(9-7-13)4-2-3-5-16(19)18-11-10-15(12-18)17(20)21/h6-9,15H,2-5,10-12H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124696647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).