(2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid

C24H43NO3 — CID 167202161

IUPAC(2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)C[C@H](C(=O)O)[C@H]1C
InChIInChI=1S/C24H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21(2)22(24(27)28)20-23(25)26/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-/t21-,22+/m1/s1
InChIKeyIAGQFXZNAKHMLG-WTKPUWKFSA-N
MW393.61 g/mol
LogP6.35
Rot. Bonds17

About (2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid

(2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 167202161) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is (2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID167202161
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Name(2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)C[C@H](C(=O)O)[C@H]1C
InChIInChI=1S/C24H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21(2)22(24(27)28)20-23(25)26/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-/t21-,22+/m1/s1
InChIKeyIAGQFXZNAKHMLG-WTKPUWKFSA-N
XLogP6.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.35
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

(2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid
CID 167202384
(2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid
CID 171432317
(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid
CID 171432322
2,4-dimethyl-6-oxo-1-pentylpiperidine-3-carboxylic acid
CID 55057746
1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid
CID 6366428
2-non-1-enylcyclopropane-1-carboxylic acid
CID 57032997
(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 99119850
(1S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897565
carbonic acid;(Z)-octadec-9-ene
CID 87599003
acetic acid;(E)-tetradec-7-ene
CID 174697247
2-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate
CID 171432320
3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione
CID 6365999

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid (CID 167202161) is (2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid is CCCCCCCC/C=C\CCCCCCCCN1C(=O)C[C@H](C(=O)O)[C@H]1C.
What is the InChIKey of (2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IAGQFXZNAKHMLG-WTKPUWKFSA-N. The full InChI is InChI=1S/C24H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21(2)22(24(27)28)20-23(25)26/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-/t21-,22+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid?
(2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 393.61 g/mol, XLogP of 6.35, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167202161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).