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

C12H24N2O2 — CID 116946118

IUPACmethyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(N)C1CCN(C)C1
InChIInChI=1S/C12H24N2O2/c1-8(2)10(12(15)16-4)11(13)9-5-6-14(3)7-9/h8-11H,5-7,13H2,1-4H3
InChIKeyFTVDVTDGGPJKRD-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.71
Rot. Bonds4

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

methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate (PubChem CID 116946118) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate
PubChem CID116946118
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(N)C1CCN(C)C1
InChIInChI=1S/C12H24N2O2/c1-8(2)10(12(15)16-4)11(13)9-5-6-14(3)7-9/h8-11H,5-7,13H2,1-4H3
InChIKeyFTVDVTDGGPJKRD-UHFFFAOYSA-N
XLogP0.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[dimethylamino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate
CID 116913656
methyl 3-methyl-2-[methylamino-(1-methylpiperidin-4-yl)methyl]butanoate
CID 116960489
methyl 2-(1-methylpyrrolidin-3-yl)-2-piperidin-4-ylacetate
CID 116825136
methyl 2-[cyclopropyl(methyl)amino]-2-(1-methylpyrrolidin-3-yl)acetate
CID 116857447
methyl 2-amino-3-(1-methylpiperidin-4-yl)propanoate
CID 83854817
methyl 2-amino-3-fluoro-3-(1-methylpiperidin-4-yl)propanoate
CID 105472579
methyl 3-(cyclopropylamino)-2-(1-methylpyrrolidin-3-yl)propanoate
CID 117238066
methyl 2-methyl-3-(1-methylpyrrolidin-3-yl)propanoate
CID 83980575
methyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate
CID 61142649
methyl 2-amino-4-(1-methylpiperidin-4-yl)butanoate
CID 76818290
3-amino-N-methyl-3-(1-methylpyrrolidin-3-yl)propanamide
CID 116850731
(R)-methoxy-[(3R)-1-methylpyrrolidin-3-yl]methanol
CID 140507743

Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate (CID 116946118) is methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(N)C1CCN(C)C1.
What is the InChIKey of methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate?
The InChIKey is FTVDVTDGGPJKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-8(2)10(12(15)16-4)11(13)9-5-6-14(3)7-9/h8-11H,5-7,13H2,1-4H3.
What are the key properties of methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate?
methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate has a molecular weight of 228.34 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate is sourced from PubChem (CID 116946118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).