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

C22H35NO2 — CID 101007817

IUPAC(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCc1ccc(N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-12-19-14-16-20(17-15-19)23-18-11-13-21(23)22(24)25/h14-17,21H,2-13,18H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyLDGDQTUSBBXXFA-NRFANRHFSA-N
MW345.53 g/mol
LogP5.81
Rot. Bonds12

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

(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 101007817) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is (2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID101007817
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCc1ccc(N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-12-19-14-16-20(17-15-19)23-18-11-13-21(23)22(24)25/h14-17,21H,2-13,18H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyLDGDQTUSBBXXFA-NRFANRHFSA-N
XLogP5.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.81
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid (CID 101007817) is (2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid is CCCCCCCCCCCc1ccc(N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LDGDQTUSBBXXFA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-12-19-14-16-20(17-15-19)23-18-11-13-21(23)22(24)25/h14-17,21H,2-13,18H2,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 345.53 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101007817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).