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

C18H35NO4 — CID 11023984

IUPAC(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid
SMILESC[C@H](O)[C@@H]1CC[C@H](CCCCCCCCC[C@@H](O)CC(=O)O)N1
InChIInChI=1S/C18H35NO4/c1-14(20)17-12-11-15(19-17)9-7-5-3-2-4-6-8-10-16(21)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15-,16+,17-/m0/s1
InChIKeyVYEFYAVFLNSXSK-NXOAAHMSSA-N
MW329.48 g/mol
LogP2.83
Rot. Bonds13

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

(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid (PubChem CID 11023984) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid
PubChem CID11023984
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid
SMILESC[C@H](O)[C@@H]1CC[C@H](CCCCCCCCC[C@@H](O)CC(=O)O)N1
InChIInChI=1S/C18H35NO4/c1-14(20)17-12-11-15(19-17)9-7-5-3-2-4-6-8-10-16(21)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15-,16+,17-/m0/s1
InChIKeyVYEFYAVFLNSXSK-NXOAAHMSSA-N
XLogP2.83
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 52.83
H-Bond Donors ≤ 54
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-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
CID 11078006
(3R)-3-hydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
CID 10871219
(2S,3R)-3-hydroxy-2-(2-hydroxydodecylamino)butanoic acid
CID 57220548
2-Acetamido-3-hydroxyoctadecanoic acid
CID 18625187
2-(3-Hydroxyoctylamino)undecanedioic acid
CID 20436917
H-Thr-OH.H-Lys-OH.H-Pro-OH
CID 20751279
(2R,3R)-2-acetamido-3-hydroxyoctadecanoic acid
CID 22974261
(2R,3S)-2-acetamido-3-hydroxyoctadecanoic acid
CID 22974262
hexadecyl (2S)-3-hydroxypyrrolidine-2-carboxylate
CID 53722489
hexadecanamide;(2S)-3-hydroxypyrrolidine-2-carboxylic acid
CID 68555217
(2S)-3-hydroxypyrrolidine-2-carboxylic acid;octanoic acid
CID 70387339
3-Hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid
CID 85296395

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid?
The IUPAC name of (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid (CID 11023984) is (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid?
The canonical SMILES for (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid is C[C@H](O)[C@@H]1CC[C@H](CCCCCCCCC[C@@H](O)CC(=O)O)N1.
What is the InChIKey of (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid?
The InChIKey is VYEFYAVFLNSXSK-NXOAAHMSSA-N. The full InChI is InChI=1S/C18H35NO4/c1-14(20)17-12-11-15(19-17)9-7-5-3-2-4-6-8-10-16(21)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15-,16+,17-/m0/s1.
What are the key properties of (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid?
(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid has a molecular weight of 329.48 g/mol, XLogP of 2.83, 13 rotatable bonds, 4 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]pyrrolidin-2-yl]dodecanoic acid is sourced from PubChem (CID 11023984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).