(2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid

C37H69NO4 — CID 174845565

IUPAC(2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)C1(C(=O)CCCCCCCCCCCCCCC)CN[C@H](C(=O)O)C1
InChIInChI=1S/C37H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(39)37(31-33(36(41)42)38-32-37)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,38H,3-32H2,1-2H3,(H,41,42)/t33-/m0/s1
InChIKeyCQUPWPHVFZJGLI-XIFFEERXSA-N
MW591.96 g/mol
LogP10.52
Rot. Bonds31

About (2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid

(2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 174845565) has the molecular formula C37H69NO4 and a molecular weight of 591.96 g/mol. Its IUPAC name is (2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid
PubChem CID174845565
Molecular FormulaC37H69NO4
Molecular Weight591.96 g/mol
Exact Mass591.52
IUPAC Name(2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)C1(C(=O)CCCCCCCCCCCCCCC)CN[C@H](C(=O)O)C1
InChIInChI=1S/C37H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(39)37(31-33(36(41)42)38-32-37)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,38H,3-32H2,1-2H3,(H,41,42)/t33-/m0/s1
InChIKeyCQUPWPHVFZJGLI-XIFFEERXSA-N
XLogP10.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.96
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
(2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid
CID 102380312
(2S)-4-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 54006314
cobalt;undecanoic acid
CID 88843834
octan-2-one;platinum
CID 174910160
1-(3-methyl-1-adamantyl)nonan-1-one
CID 114966838
1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one
CID 140579267
5-heptylpyrrolidine-2-carboxylic acid
CID 112574667
1-(1-aminocyclopropyl)tridecan-1-one
CID 116576674
(2S,4S)-4-fluoro-4-methylpyrrolidine-2-carboxylic acid
CID 154707113
(2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid
CID 131853528

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid (CID 174845565) is (2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)C1(C(=O)CCCCCCCCCCCCCCC)CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CQUPWPHVFZJGLI-XIFFEERXSA-N. The full InChI is InChI=1S/C37H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(39)37(31-33(36(41)42)38-32-37)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,38H,3-32H2,1-2H3,(H,41,42)/t33-/m0/s1.
What are the key properties of (2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid?
(2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 591.96 g/mol, XLogP of 10.52, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-di(hexadecanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174845565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).