dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate

C33H63NO4 — CID 15870713

IUPACdodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C33H63NO4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-32(36)34-29-30(35)28-31(34)33(37)38-27-25-23-21-19-14-12-10-8-6-4-2/h30-31,35H,3-29H2,1-2H3/t30-,31+/m1/s1
InChIKeyKXGOVCIODHLCCP-JSOSNVBQSA-N
MW537.87 g/mol
LogP8.89
Rot. Bonds26

About dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate

dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 15870713) has the molecular formula C33H63NO4 and a molecular weight of 537.87 g/mol. Its IUPAC name is dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID15870713
Molecular FormulaC33H63NO4
Molecular Weight537.87 g/mol
Exact Mass537.48
IUPAC Namedodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C33H63NO4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-32(36)34-29-30(35)28-31(34)33(37)38-27-25-23-21-19-14-12-10-8-6-4-2/h30-31,35H,3-29H2,1-2H3/t30-,31+/m1/s1
InChIKeyKXGOVCIODHLCCP-JSOSNVBQSA-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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Frequently Asked Questions

What is the IUPAC name of dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate (CID 15870713) is dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is KXGOVCIODHLCCP-JSOSNVBQSA-N. The full InChI is InChI=1S/C33H63NO4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-32(36)34-29-30(35)28-31(34)33(37)38-27-25-23-21-19-14-12-10-8-6-4-2/h30-31,35H,3-29H2,1-2H3/t30-,31+/m1/s1.
What are the key properties of dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate?
dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate 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 dodecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 15870713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).