(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid

C19H37NO4 — CID 10958850

IUPAC(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid
SMILESC[C@H](O)[C@@H]1CC[C@H](CCCCCCCCC[C@@H](O)CC(=O)O)N1C
InChIInChI=1S/C19H37NO4/c1-15(21)18-13-12-16(20(18)2)10-8-6-4-3-5-7-9-11-17(22)14-19(23)24/h15-18,21-22H,3-14H2,1-2H3,(H,23,24)/t15-,16-,17+,18-/m0/s1
InChIKeyOYFMBWYBJBMNLI-FJIDUMEYSA-N
MW343.51 g/mol
LogP3.18
Rot. Bonds13

About (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid

(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid (PubChem CID 10958850) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid
PubChem CID10958850
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Name(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid
SMILESC[C@H](O)[C@@H]1CC[C@H](CCCCCCCCC[C@@H](O)CC(=O)O)N1C
InChIInChI=1S/C19H37NO4/c1-15(21)18-13-12-16(20(18)2)10-8-6-4-3-5-7-9-11-17(22)14-19(23)24/h15-18,21-22H,3-14H2,1-2H3,(H,23,24)/t15-,16-,17+,18-/m0/s1
InChIKeyOYFMBWYBJBMNLI-FJIDUMEYSA-N
XLogP3.18
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid
CID 11023984
2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethyl-pyrrolidin-1-ium-2-yl]acetic acid
CID 71589114
2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid
CID 71589115
(2S)-1-hexadecyl-3-hydroxypyrrolidine-2-carboxylic acid
CID 18602829
1-(2-Hydroxydodecyl)pyrrolidine-2-carboxylic acid
CID 20447634
[1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate
CID 22386430
[1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate
CID 22386435
[1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate
CID 22386437
(2S)-3-Hydroxy-1-palmitoylpyrrolidine-2-carboxylic acid
CID 22811321
(2S)-1-dodecyl-3-hydroxypyrrolidine-2-carboxylic acid
CID 22872727
(2S)-1-(2-hydroxytetradecyl)pyrrolidine-2-carboxylic acid
CID 53730450
(2S)-1-(7-carboxyheptyl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 53772847

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid?
The IUPAC name of (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid (CID 10958850) is (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid?
The canonical SMILES for (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid is C[C@H](O)[C@@H]1CC[C@H](CCCCCCCCC[C@@H](O)CC(=O)O)N1C.
What is the InChIKey of (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid?
The InChIKey is OYFMBWYBJBMNLI-FJIDUMEYSA-N. The full InChI is InChI=1S/C19H37NO4/c1-15(21)18-13-12-16(20(18)2)10-8-6-4-3-5-7-9-11-17(22)14-19(23)24/h15-18,21-22H,3-14H2,1-2H3,(H,23,24)/t15-,16-,17+,18-/m0/s1.
What are the key properties of (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid?
(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid has a molecular weight of 343.51 g/mol, XLogP of 3.18, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid is sourced from PubChem (CID 10958850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).