(2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid

C21H41NO3 — CID 57323839

IUPAC(2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCC(O)CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19(23)18-22-17-14-16-20(22)21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25)/t19?,20-/m0/s1
InChIKeyCFHNUFDGLIOTHZ-ANYOKISRSA-N
MW355.56 g/mol
LogP4.99
Rot. Bonds16

About (2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid (PubChem CID 57323839) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is (2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid
PubChem CID57323839
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name(2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCC(O)CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19(23)18-22-17-14-16-20(22)21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25)/t19?,20-/m0/s1
InChIKeyCFHNUFDGLIOTHZ-ANYOKISRSA-N
XLogP4.99
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.99
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)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid (CID 57323839) is (2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCC(O)CN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CFHNUFDGLIOTHZ-ANYOKISRSA-N. The full InChI is InChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19(23)18-22-17-14-16-20(22)21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25)/t19?,20-/m0/s1.
What are the key properties of (2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid has a molecular weight of 355.56 g/mol, XLogP of 4.99, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-hydroxyhexadecyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57323839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).