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

C17H33NO3 — CID 54326121

IUPAC(2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCC(O)CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-11-15(19)14-18-13-10-12-16(18)17(20)21/h15-16,19H,2-14H2,1H3,(H,20,21)/t15?,16-/m0/s1
InChIKeySVBIHSDDFNRXOX-LYKKTTPLSA-N
MW299.46 g/mol
LogP3.43
Rot. Bonds12

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

(2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid (PubChem CID 54326121) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is (2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid
PubChem CID54326121
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name(2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCC(O)CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-11-15(19)14-18-13-10-12-16(18)17(20)21/h15-16,19H,2-14H2,1H3,(H,20,21)/t15?,16-/m0/s1
InChIKeySVBIHSDDFNRXOX-LYKKTTPLSA-N
XLogP3.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.43
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-hydroxydodecyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid (CID 54326121) is (2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid is CCCCCCCCCCC(O)CN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SVBIHSDDFNRXOX-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-11-15(19)14-18-13-10-12-16(18)17(20)21/h15-16,19H,2-14H2,1H3,(H,20,21)/t15?,16-/m0/s1.
What are the key properties of (2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid has a molecular weight of 299.46 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-hydroxydodecyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54326121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).