(2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid

C37H65NO3 — CID 87556226

IUPAC(2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCN1CCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[C@H]1C(=O)O
InChIInChI=1S/C37H65NO3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-38-26-24-30(33(38)35(40)41)29-27-31(36(2,3)4)34(39)32(28-29)37(5,6)7/h27-28,30,33,39H,8-26H2,1-7H3,(H,40,41)/t30?,33-/m0/s1
InChIKeyQXIORGMVECWLBC-OQGPVULJSA-N
MW571.93 g/mol
LogP10.49
Rot. Bonds19

About (2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid

(2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid (PubChem CID 87556226) has the molecular formula C37H65NO3 and a molecular weight of 571.93 g/mol. Its IUPAC name is (2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid
PubChem CID87556226
Molecular FormulaC37H65NO3
Molecular Weight571.93 g/mol
Exact Mass571.50
IUPAC Name(2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCN1CCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[C@H]1C(=O)O
InChIInChI=1S/C37H65NO3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-38-26-24-30(33(38)35(40)41)29-27-31(36(2,3)4)34(39)32(28-29)37(5,6)7/h27-28,30,33,39H,8-26H2,1-7H3,(H,40,41)/t30?,33-/m0/s1
InChIKeyQXIORGMVECWLBC-OQGPVULJSA-N
XLogP10.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.93
LogP ≤ 510.49
H-Bond Donors ≤ 52
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 (2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid (CID 87556226) is (2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCCCCN1CCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[C@H]1C(=O)O.
What is the InChIKey of (2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid?
The InChIKey is QXIORGMVECWLBC-OQGPVULJSA-N. The full InChI is InChI=1S/C37H65NO3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-38-26-24-30(33(38)35(40)41)29-27-31(36(2,3)4)34(39)32(28-29)37(5,6)7/h27-28,30,33,39H,8-26H2,1-7H3,(H,40,41)/t30?,33-/m0/s1.
What are the key properties of (2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid?
(2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid has a molecular weight of 571.93 g/mol, XLogP of 10.49, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87556226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).