(2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate

C23H43NO5 — CID 22838330

IUPAC(2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCOCC(O)COC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C23H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-18-20(25)19-29-23(27)21-15-16-22(26)24-21/h20-21,25H,2-19H2,1H3,(H,24,26)/t20?,21-/m0/s1
InChIKeyOPMTUWIACKHQCI-LBAQZLPGSA-N
MW413.60 g/mol
LogP4.28
Rot. Bonds19

About (2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate

(2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 22838330) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is (2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID22838330
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Name(2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCOCC(O)COC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C23H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-18-20(25)19-29-23(27)21-15-16-22(26)24-21/h20-21,25H,2-19H2,1H3,(H,24,26)/t20?,21-/m0/s1
InChIKeyOPMTUWIACKHQCI-LBAQZLPGSA-N
XLogP4.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.28
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

tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
(3-acetyloxy-2-hydroxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate
CID 22838342
(2-hydroxy-3-prop-2-enoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate
CID 22838344
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391
[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360
[(E)-pentadec-3-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316270
[(E)-icos-15-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316362

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of (2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate (CID 22838330) is (2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for (2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for (2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCOCC(O)COC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of (2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is OPMTUWIACKHQCI-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-18-20(25)19-29-23(27)21-15-16-22(26)24-21/h20-21,25H,2-19H2,1H3,(H,24,26)/t20?,21-/m0/s1.
What are the key properties of (2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate?
(2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 413.60 g/mol, XLogP of 4.28, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 22838330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).