methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate

C22H41NO3 — CID 129080008

IUPACmethyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C22H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(24)23-19-16-17-20(23)22(25)26-2/h20H,3-19H2,1-2H3/t20-/m0/s1
InChIKeyMEKCMLWTHHWDLS-FQEVSTJZSA-N
MW367.57 g/mol
LogP5.63
Rot. Bonds15

About methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate

methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate (PubChem CID 129080008) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
PubChem CID129080008
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Namemethyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C22H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(24)23-19-16-17-20(23)22(25)26-2/h20H,3-19H2,1-2H3/t20-/m0/s1
InChIKeyMEKCMLWTHHWDLS-FQEVSTJZSA-N
XLogP5.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate
CID 112729164
methyl 1-(2-oxononanoyl)piperidine-2-carboxylate
CID 146178879
potassium (2S)-1-tetradecanoylpyrrolidine-2-carboxylate
CID 177344572
CID 160598111
CID 160598111
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 78064271

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate (CID 129080008) is methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate?
The InChIKey is MEKCMLWTHHWDLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(24)23-19-16-17-20(23)22(25)26-2/h20H,3-19H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate?
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate has a molecular weight of 367.57 g/mol, XLogP of 5.63, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 129080008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).