[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate

C27H47NO5 — CID 22848568

IUPAC[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H]1CCC(=O)N1
InChIInChI=1S/C27H47NO5/c1-3-5-7-9-10-11-12-13-14-16-21(32-27(31)23-18-19-25(29)28-23)20-24-22(26(30)33-24)17-15-8-6-4-2/h21-24H,3-20H2,1-2H3,(H,28,29)/t21-,22-,23+,24-/m0/s1
InChIKeyHXMBYVLPFPHKTR-XQUALCHDSA-N
MW465.68 g/mol
LogP6.00
Rot. Bonds19

About [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate (PubChem CID 22848568) has the molecular formula C27H47NO5 and a molecular weight of 465.68 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate
PubChem CID22848568
Molecular FormulaC27H47NO5
Molecular Weight465.68 g/mol
Exact Mass465.35
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H]1CCC(=O)N1
InChIInChI=1S/C27H47NO5/c1-3-5-7-9-10-11-12-13-14-16-21(32-27(31)23-18-19-25(29)28-23)20-24-22(26(30)33-24)17-15-8-6-4-2/h21-24H,3-20H2,1-2H3,(H,28,29)/t21-,22-,23+,24-/m0/s1
InChIKeyHXMBYVLPFPHKTR-XQUALCHDSA-N
XLogP6.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate
CID 56842365
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate
CID 54236955
1-(3-hexyl-4-oxooxetan-2-yl)heptan-2-yl 2-formamido-3-methylbutanoate
CID 10222470
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid
CID 173348168
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
CID 54426591
[(2R)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 2-formamido-4-methylpentanoate
CID 59434861
[(2R)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate
CID 58648986
2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxynonanoic acid
CID 67829942
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
CID 174860425
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
(3S)-3-hexyl-4-[2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one
CID 46781698

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate (CID 22848568) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H]1CCC(=O)N1.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is HXMBYVLPFPHKTR-XQUALCHDSA-N. The full InChI is InChI=1S/C27H47NO5/c1-3-5-7-9-10-11-12-13-14-16-21(32-27(31)23-18-19-25(29)28-23)20-24-22(26(30)33-24)17-15-8-6-4-2/h21-24H,3-20H2,1-2H3,(H,28,29)/t21-,22-,23+,24-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 465.68 g/mol, XLogP of 6.00, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 22848568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).