methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate

C22H41NO4 — CID 59038730

IUPACmethyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCC(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C22H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(2)21(25)23-17-19(24)16-20(23)22(26)27-3/h18-20,24H,4-17H2,1-3H3/t18?,19-,20-/m0/s1
InChIKeyVLKCOOKOSKQEFX-YPJRHXLCSA-N
MW383.57 g/mol
LogP4.46
Rot. Bonds14

About methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate (PubChem CID 59038730) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate
PubChem CID59038730
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Namemethyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCC(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C22H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(2)21(25)23-17-19(24)16-20(23)22(26)27-3/h18-20,24H,4-17H2,1-3H3/t18?,19-,20-/m0/s1
InChIKeyVLKCOOKOSKQEFX-YPJRHXLCSA-N
XLogP4.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.57
LogP ≤ 54.46
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,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate (CID 59038730) is methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCCC(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate?
The InChIKey is VLKCOOKOSKQEFX-YPJRHXLCSA-N. The full InChI is InChI=1S/C22H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(2)21(25)23-17-19(24)16-20(23)22(26)27-3/h18-20,24H,4-17H2,1-3H3/t18?,19-,20-/m0/s1.
What are the key properties of methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate has a molecular weight of 383.57 g/mol, XLogP of 4.46, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-hydroxy-1-(2-methylpentadecanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 59038730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).