dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate

C15H25NO5 — CID 166769769

IUPACdibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)N1C(=O)CC[C@@]1(C)C(=O)OCCCC
InChIInChI=1S/C15H25NO5/c1-4-6-10-20-13(18)15(3)9-8-12(17)16(15)14(19)21-11-7-5-2/h4-11H2,1-3H3/t15-/m0/s1
InChIKeyANWRDRMEZSWANN-HNNXBMFYSA-N
MW299.37 g/mol
LogP2.65
Rot. Bonds7

About dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate

dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 166769769) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID166769769
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Namedibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)N1C(=O)CC[C@@]1(C)C(=O)OCCCC
InChIInChI=1S/C15H25NO5/c1-4-6-10-20-13(18)15(3)9-8-12(17)16(15)14(19)21-11-7-5-2/h4-11H2,1-3H3/t15-/m0/s1
InChIKeyANWRDRMEZSWANN-HNNXBMFYSA-N
XLogP2.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 166769770
butyl 3-methylazetidine-3-carboxylate
CID 174909685
tributyl pyrrolidine-1,2,2-tricarboxylate
CID 141414902
butyl 2,4-dioxopiperidine-1-carboxylate
CID 175709097
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 176639183
(2S)-1-butoxycarbonyl-5-oxopyrrolidine-2-carboxylic acid
CID 22868485
butyl 3-methylpyrrolidine-3-carboxylate
CID 63145158
butyl aziridine-1-carboxylate
CID 12641
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220
dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate
CID 101443071
butyl 4-oxoazepane-1-carboxylate
CID 23137098
butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate
CID 86677371

Frequently Asked Questions

What is the IUPAC name of dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 166769769) is dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate is CCCCOC(=O)N1C(=O)CC[C@@]1(C)C(=O)OCCCC.
What is the InChIKey of dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is ANWRDRMEZSWANN-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-4-6-10-20-13(18)15(3)9-8-12(17)16(15)14(19)21-11-7-5-2/h4-11H2,1-3H3/t15-/m0/s1.
What are the key properties of dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 166769769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).