methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate

C28H51NO3 — CID 70363053

IUPACmethyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C28H51NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(30)29-25-22-23-26(29)28(31)32-2/h10-11,26H,3-9,12-25H2,1-2H3/b11-10-/t26-/m0/s1
InChIKeyZGRJLLFEZYCSJS-SGAGCNABSA-N
MW449.72 g/mol
LogP7.75
Rot. Bonds20

About methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate (PubChem CID 70363053) has the molecular formula C28H51NO3 and a molecular weight of 449.72 g/mol. Its IUPAC name is methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
PubChem CID70363053
Molecular FormulaC28H51NO3
Molecular Weight449.72 g/mol
Exact Mass449.39
IUPAC Namemethyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C28H51NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(30)29-25-22-23-26(29)28(31)32-2/h10-11,26H,3-9,12-25H2,1-2H3/b11-10-/t26-/m0/s1
InChIKeyZGRJLLFEZYCSJS-SGAGCNABSA-N
XLogP7.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726
methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate
CID 123723615
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylic acid
CID 71587491
potassium (2S)-1-tetradecanoylpyrrolidine-2-carboxylate
CID 177344572
(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
CID 160598111
CID 160598111
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate (CID 70363053) is methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZGRJLLFEZYCSJS-SGAGCNABSA-N. The full InChI is InChI=1S/C28H51NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(30)29-25-22-23-26(29)28(31)32-2/h10-11,26H,3-9,12-25H2,1-2H3/b11-10-/t26-/m0/s1.
What are the key properties of methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 449.72 g/mol, XLogP of 7.75, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70363053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).