(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid

C24H39NO2 — CID 101007794

IUPAC(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCc1ccc(N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-16-18-22(19-17-21)25-20-13-15-23(25)24(26)27/h16-19,23H,2-15,20H2,1H3,(H,26,27)/t23-/m0/s1
InChIKeyHLMPUQXXXRMZPE-QHCPKHFHSA-N
MW373.58 g/mol
LogP6.59
Rot. Bonds14

About (2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 101007794) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is (2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID101007794
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCc1ccc(N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-16-18-22(19-17-21)25-20-13-15-23(25)24(26)27/h16-19,23H,2-15,20H2,1H3,(H,26,27)/t23-/m0/s1
InChIKeyHLMPUQXXXRMZPE-QHCPKHFHSA-N
XLogP6.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007817
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid
CID 46199361
1-(4-pentylphenyl)pyrrolidine
CID 168512151
1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide
CID 75581341
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate
CID 162786126
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
(2R)-1-carbamimidoyl-N-(4-decylphenyl)pyrrolidine-2-carboxamide
CID 118734406
1-(4-heptylphenyl)piperidin-4-one
CID 59549861
1-[4-(2-methylphenyl)phenyl]pyrrolidine-2-carboxylic acid
CID 142847935

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid (CID 101007794) is (2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCc1ccc(N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HLMPUQXXXRMZPE-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-16-18-22(19-17-21)25-20-13-15-23(25)24(26)27/h16-19,23H,2-15,20H2,1H3,(H,26,27)/t23-/m0/s1.
What are the key properties of (2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 373.58 g/mol, XLogP of 6.59, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101007794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).