methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate

C13H26N2O2 — CID 81475565

IUPACmethyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H26N2O2/c1-9-7-15(8-12(9)14(4)5)11(3)10(2)13(16)17-6/h9-12H,7-8H2,1-6H3
InChIKeySEMGMQHDZAHVHJ-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.07
Rot. Bonds4

About methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate

methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate (PubChem CID 81475565) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate
PubChem CID81475565
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namemethyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H26N2O2/c1-9-7-15(8-12(9)14(4)5)11(3)10(2)13(16)17-6/h9-12H,7-8H2,1-6H3
InChIKeySEMGMQHDZAHVHJ-UHFFFAOYSA-N
XLogP1.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate?
The IUPAC name of methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate (CID 81475565) is methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate is COC(=O)C(C)C(C)N1CC(C)C(N(C)C)C1.
What is the InChIKey of methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate?
The InChIKey is SEMGMQHDZAHVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-9-7-15(8-12(9)14(4)5)11(3)10(2)13(16)17-6/h9-12H,7-8H2,1-6H3.
What are the key properties of methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate?
methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate has a molecular weight of 242.36 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylbutanoate is sourced from PubChem (CID 81475565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).