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

C20H39NO4 — CID 10861246

IUPACmethyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate
SMILESCOC(=O)C[C@H](O)CCCCCCCCC[C@H]1CC[C@@H]([C@H](C)O)N1C
InChIInChI=1S/C20H39NO4/c1-16(22)19-14-13-17(21(19)2)11-9-7-5-4-6-8-10-12-18(23)15-20(24)25-3/h16-19,22-23H,4-15H2,1-3H3/t16-,17-,18+,19-/m0/s1
InChIKeyYGKCJFYMGXVYMD-OKYOBFRVSA-N
MW357.54 g/mol
LogP3.26
Rot. Bonds13

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

methyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate (PubChem CID 10861246) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is methyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate.

Molecular Properties

Compound Namemethyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate
PubChem CID10861246
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Namemethyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate
SMILESCOC(=O)C[C@H](O)CCCCCCCCC[C@H]1CC[C@@H]([C@H](C)O)N1C
InChIInChI=1S/C20H39NO4/c1-16(22)19-14-13-17(21(19)2)11-9-7-5-4-6-8-10-12-18(23)15-20(24)25-3/h16-19,22-23H,4-15H2,1-3H3/t16-,17-,18+,19-/m0/s1
InChIKeyYGKCJFYMGXVYMD-OKYOBFRVSA-N
XLogP3.26
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
(2S)-1-hexadecyl-3-hydroxypyrrolidine-2-carboxylic acid
CID 18602829
Ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate
CID 20563099
[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)-1-dodecyl-3-hydroxypyrrolidine-2-carboxylic acid
CID 22872727
(2S)-1-(7-carboxyheptyl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 53772847
N-[(R)-3-tetradecanoyloxytetradecanoyl]-(S)-2-pyrrolidinemethanol
CID 68767212
N-[(R)-3-decanoyloxytetradecanoyl]-(S)-2-pyrrolidinemethanol
CID 68768205
N-[(R)-3-dodecanoyloxytetradecanoyl]-(S)-2-pyrrolidinemethanol
CID 68768478
(2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid
CID 90111056

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate?
The IUPAC name of methyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate (CID 10861246) is methyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate.
What is the SMILES notation for methyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate?
The canonical SMILES for methyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate is COC(=O)C[C@H](O)CCCCCCCCC[C@H]1CC[C@@H]([C@H](C)O)N1C.
What is the InChIKey of methyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate?
The InChIKey is YGKCJFYMGXVYMD-OKYOBFRVSA-N. The full InChI is InChI=1S/C20H39NO4/c1-16(22)19-14-13-17(21(19)2)11-9-7-5-4-6-8-10-12-18(23)15-20(24)25-3/h16-19,22-23H,4-15H2,1-3H3/t16-,17-,18+,19-/m0/s1.
What are the key properties of methyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate?
methyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate has a molecular weight of 357.54 g/mol, XLogP of 3.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate is sourced from PubChem (CID 10861246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).