(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

C23H35NO3 — CID 99119850

IUPAC(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCCCCN1C(=O)C[C@@H](C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C23H35NO3/c1-2-3-4-5-6-7-8-9-10-14-17-24-21(25)18-20(23(26)27)22(24)19-15-12-11-13-16-19/h11-13,15-16,20,22H,2-10,14,17-18H2,1H3,(H,26,27)/t20-,22-/m1/s1
InChIKeyDTUMBPIYQSQFQV-IFMALSPDSA-N
MW373.54 g/mol
LogP5.58
Rot. Bonds13

About (2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid (PubChem CID 99119850) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is (2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
PubChem CID99119850
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCCCCN1C(=O)C[C@@H](C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C23H35NO3/c1-2-3-4-5-6-7-8-9-10-14-17-24-21(25)18-20(23(26)27)22(24)19-15-12-11-13-16-19/h11-13,15-16,20,22H,2-10,14,17-18H2,1H3,(H,26,27)/t20-,22-/m1/s1
InChIKeyDTUMBPIYQSQFQV-IFMALSPDSA-N
XLogP5.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 13361997
(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 17036709
(2R,3R)-1-(2-hydroxyethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 125421430
(2R,3S)-1-(2-methylpropyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217785
1-benzyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 4025878
(2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 167464072
(2S,3S)-1-(2-morpholin-4-ylethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217776
(2R,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
CID 7094966
(2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
CID 7023522
(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid
CID 171432322
(2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid
CID 167202161
(2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid
CID 167202384

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid (CID 99119850) is (2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid is CCCCCCCCCCCCN1C(=O)C[C@@H](C(=O)O)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is DTUMBPIYQSQFQV-IFMALSPDSA-N. The full InChI is InChI=1S/C23H35NO3/c1-2-3-4-5-6-7-8-9-10-14-17-24-21(25)18-20(23(26)27)22(24)19-15-12-11-13-16-19/h11-13,15-16,20,22H,2-10,14,17-18H2,1H3,(H,26,27)/t20-,22-/m1/s1.
What are the key properties of (2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 373.54 g/mol, XLogP of 5.58, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 99119850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).