methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate

C16H29NO4 — CID 57212693

IUPACmethyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCCCCC(=O)N1CC(O)C[C@H]1C(=O)OC
InChIInChI=1S/C16H29NO4/c1-3-4-5-6-7-8-9-10-15(19)17-12-13(18)11-14(17)16(20)21-2/h13-14,18H,3-12H2,1-2H3/t13?,14-/m0/s1
InChIKeyDRGREMYQCJPOBH-KZUDCZAMSA-N
MW299.41 g/mol
LogP2.26
Rot. Bonds9

About methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate

methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 57212693) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID57212693
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namemethyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCCCCC(=O)N1CC(O)C[C@H]1C(=O)OC
InChIInChI=1S/C16H29NO4/c1-3-4-5-6-7-8-9-10-15(19)17-12-13(18)11-14(17)16(20)21-2/h13-14,18H,3-12H2,1-2H3/t13?,14-/m0/s1
InChIKeyDRGREMYQCJPOBH-KZUDCZAMSA-N
XLogP2.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.26
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 methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate (CID 57212693) is methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate is CCCCCCCCCC(=O)N1CC(O)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DRGREMYQCJPOBH-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H29NO4/c1-3-4-5-6-7-8-9-10-15(19)17-12-13(18)11-14(17)16(20)21-2/h13-14,18H,3-12H2,1-2H3/t13?,14-/m0/s1.
What are the key properties of methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-decanoyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 57212693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).