dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate

C17H29NO4 — CID 90778333

IUPACdodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCC(=O)OC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C17H29NO4/c1-2-3-4-5-6-7-8-9-10-11-16(20)22-17(21)14-12-13-15(19)18-14/h14H,2-13H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyADQOVPXMLTUGKX-AWEZNQCLSA-N
MW311.42 g/mol
LogP3.26
Rot. Bonds11

About dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate

dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 90778333) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID90778333
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Namedodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCC(=O)OC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C17H29NO4/c1-2-3-4-5-6-7-8-9-10-11-16(20)22-17(21)14-12-13-15(19)18-14/h14H,2-13H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyADQOVPXMLTUGKX-AWEZNQCLSA-N
XLogP3.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

octadecanoyl 5-oxopyrrolidine-2-carboxylate
CID 21290752
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
hexanoyl cyclopropanecarboxylate
CID 174962910
hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate
CID 56842365
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284

Frequently Asked Questions

What is the IUPAC name of dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 90778333) is dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCCC(=O)OC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ADQOVPXMLTUGKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29NO4/c1-2-3-4-5-6-7-8-9-10-11-16(20)22-17(21)14-12-13-15(19)18-14/h14H,2-13H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate?
dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 90778333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).