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

C14H28N2O2 — CID 116913656

IUPACmethyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(C1CCN(C)C1)N(C)C
InChIInChI=1S/C14H28N2O2/c1-10(2)12(14(17)18-6)13(15(3)4)11-7-8-16(5)9-11/h10-13H,7-9H2,1-6H3
InChIKeyKAMHZNYJUSJHND-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.31
Rot. Bonds5

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

methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate (PubChem CID 116913656) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate
PubChem CID116913656
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Namemethyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(C1CCN(C)C1)N(C)C
InChIInChI=1S/C14H28N2O2/c1-10(2)12(14(17)18-6)13(15(3)4)11-7-8-16(5)9-11/h10-13H,7-9H2,1-6H3
InChIKeyKAMHZNYJUSJHND-UHFFFAOYSA-N
XLogP1.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate (CID 116913656) is methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(C1CCN(C)C1)N(C)C.
What is the InChIKey of methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate?
The InChIKey is KAMHZNYJUSJHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-10(2)12(14(17)18-6)13(15(3)4)11-7-8-16(5)9-11/h10-13H,7-9H2,1-6H3.
What are the key properties of methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate?
methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate has a molecular weight of 256.39 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate is sourced from PubChem (CID 116913656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).