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

C37H71NO4 — CID 71587803

IUPAChexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-37(41)35-32-34(39)33-38(35)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33H2,1-2H3/t34-,35+/m1/s1
InChIKeyGOVINWHEYOSPAK-GPOMZPHUSA-N
MW593.98 g/mol
LogP10.45
Rot. Bonds30

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

hexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 71587803) has the molecular formula C37H71NO4 and a molecular weight of 593.98 g/mol. Its IUPAC name is hexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID71587803
Molecular FormulaC37H71NO4
Molecular Weight593.98 g/mol
Exact Mass593.54
IUPAC Namehexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-37(41)35-32-34(39)33-38(35)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33H2,1-2H3/t34-,35+/m1/s1
InChIKeyGOVINWHEYOSPAK-GPOMZPHUSA-N
XLogP10.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.98
LogP ≤ 510.45
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 hexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of hexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate (CID 71587803) is hexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for hexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for hexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is GOVINWHEYOSPAK-GPOMZPHUSA-N. The full InChI is InChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-37(41)35-32-34(39)33-38(35)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33H2,1-2H3/t34-,35+/m1/s1.
What are the key properties of hexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate?
hexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 593.98 g/mol, XLogP of 10.45, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 71587803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).