(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid

C23H41NO3 — CID 52922068

IUPAC(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-20-17-18-21(24)23(26)27/h9-10,21H,2-8,11-20H2,1H3,(H,26,27)/b10-9-/t21-/m0/s1
InChIKeyWQCMZYCKACKLDL-YUQDSPFASA-N
MW379.59 g/mol
LogP6.10
Rot. Bonds16

About (2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 52922068) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is (2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID52922068
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Name(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-20-17-18-21(24)23(26)27/h9-10,21H,2-8,11-20H2,1H3,(H,26,27)/b10-9-/t21-/m0/s1
InChIKeyWQCMZYCKACKLDL-YUQDSPFASA-N
XLogP6.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylic acid
CID 71587491
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
CID 160598111
CID 160598111
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 78064271
1-decanoylazepane-2-carboxylic acid
CID 64558604
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
(2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid
CID 139795188
potassium (2S)-1-tetradecanoylpyrrolidine-2-carboxylate
CID 177344572
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid
CID 67895337

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid (CID 52922068) is (2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WQCMZYCKACKLDL-YUQDSPFASA-N. The full InChI is InChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-20-17-18-21(24)23(26)27/h9-10,21H,2-8,11-20H2,1H3,(H,26,27)/b10-9-/t21-/m0/s1.
What are the key properties of (2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 379.59 g/mol, XLogP of 6.10, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 52922068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).