methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate

C13H23NO3 — CID 117022920

IUPACmethyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate
SMILESCCCCCN1C(=O)CC(C(=O)OC)C1(C)C
InChIInChI=1S/C13H23NO3/c1-5-6-7-8-14-11(15)9-10(12(16)17-4)13(14,2)3/h10H,5-9H2,1-4H3
InChIKeyZQXTZHVVFPSLPX-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.98
Rot. Bonds5

About methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate

methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate (PubChem CID 117022920) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate
PubChem CID117022920
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate
SMILESCCCCCN1C(=O)CC(C(=O)OC)C1(C)C
InChIInChI=1S/C13H23NO3/c1-5-6-7-8-14-11(15)9-10(12(16)17-4)13(14,2)3/h10H,5-9H2,1-4H3
InChIKeyZQXTZHVVFPSLPX-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 117022864
methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate
CID 117022904
1-butyl-5,5-dimethyl-4-(methylaminomethyl)pyrrolidin-2-one
CID 117023315
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate
CID 175203530
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 45190249
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate
CID 142657753
methyl 8-[2-(1,3-benzodioxol-5-yl)acetyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 45234982
methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 45174122
methyl 8-[(2,5-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 45176411

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate (CID 117022920) is methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate is CCCCCN1C(=O)CC(C(=O)OC)C1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate?
The InChIKey is ZQXTZHVVFPSLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-6-7-8-14-11(15)9-10(12(16)17-4)13(14,2)3/h10H,5-9H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate?
methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate is sourced from PubChem (CID 117022920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).