[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate

C33H63NO4 — CID 68767212

IUPAC[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C33H63NO4/c1-3-5-7-9-11-13-14-16-18-20-22-26-33(37)38-31(25-21-19-17-15-12-10-8-6-4-2)28-32(36)34-27-23-24-30(34)29-35/h30-31,35H,3-29H2,1-2H3/t30-,31+/m0/s1
InChIKeyZEZJLOULAKVJEK-IOWSJCHKSA-N
MW537.87 g/mol
LogP8.89
Rot. Bonds26

About [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate

[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate (PubChem CID 68767212) has the molecular formula C33H63NO4 and a molecular weight of 537.87 g/mol. Its IUPAC name is [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate
PubChem CID68767212
Molecular FormulaC33H63NO4
Molecular Weight537.87 g/mol
Exact Mass537.48
IUPAC Name[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C33H63NO4/c1-3-5-7-9-11-13-14-16-18-20-22-26-33(37)38-31(25-21-19-17-15-12-10-8-6-4-2)28-32(36)34-27-23-24-30(34)29-35/h30-31,35H,3-29H2,1-2H3/t30-,31+/m0/s1
InChIKeyZEZJLOULAKVJEK-IOWSJCHKSA-N
XLogP8.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate
CID 158653590
[(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
CID 91421191
[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate
CID 174212754
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate?
The IUPAC name of [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate (CID 68767212) is [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate.
What is the SMILES notation for [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate?
The canonical SMILES for [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N1CCC[C@H]1CO.
What is the InChIKey of [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate?
The InChIKey is ZEZJLOULAKVJEK-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H63NO4/c1-3-5-7-9-11-13-14-16-18-20-22-26-33(37)38-31(25-21-19-17-15-12-10-8-6-4-2)28-32(36)34-27-23-24-30(34)29-35/h30-31,35H,3-29H2,1-2H3/t30-,31+/m0/s1.
What are the key properties of [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate?
[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate has a molecular weight of 537.87 g/mol, XLogP of 8.89, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 68767212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).