methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate

C13H23NO3 — CID 168692553

IUPACmethyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C(C)CCC(C)C)C1
InChIInChI=1S/C13H23NO3/c1-9(2)5-6-10(3)14-8-11(7-12(14)15)13(16)17-4/h9-11H,5-8H2,1-4H3
InChIKeyIQIBCRWOBTXHLI-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.83
Rot. Bonds5

About methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168692553) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168692553
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C(C)CCC(C)C)C1
InChIInChI=1S/C13H23NO3/c1-9(2)5-6-10(3)14-8-11(7-12(14)15)13(16)17-4/h9-11H,5-8H2,1-4H3
InChIKeyIQIBCRWOBTXHLI-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 168692566
methyl 1-(1-hydroxybutan-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168692637
methyl 5-oxo-1-(1-pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxylate
CID 168692582
2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanedioic acid
CID 168692750
methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 94077393
(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[(2S)-pentan-2-yl]pyrrolidine-3-carboxamide
CID 9365235
(2S)-3-cyclopropyl-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692820
methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate
CID 175203530
1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid
CID 4777950
methyl (3S)-1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 42579819
methyl 4-hydroxy-4-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 84580125
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate (CID 168692553) is methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(C(C)CCC(C)C)C1.
What is the InChIKey of methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IQIBCRWOBTXHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(2)5-6-10(3)14-8-11(7-12(14)15)13(16)17-4/h9-11H,5-8H2,1-4H3.
What are the key properties of methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168692553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).