methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate

C11H22N2O4 — CID 103538234

IUPACmethyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate
SMILESCOC(=O)C(N)CCN1CC(OC)C(OC)C1
InChIInChI=1S/C11H22N2O4/c1-15-9-6-13(7-10(9)16-2)5-4-8(12)11(14)17-3/h8-10H,4-7,12H2,1-3H3
InChIKeyFEQJSOWVLQZWMH-UHFFFAOYSA-N
MW246.31 g/mol
LogP-0.78
Rot. Bonds6

About methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate

methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate (PubChem CID 103538234) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate
PubChem CID103538234
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Namemethyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate
SMILESCOC(=O)C(N)CCN1CC(OC)C(OC)C1
InChIInChI=1S/C11H22N2O4/c1-15-9-6-13(7-10(9)16-2)5-4-8(12)11(14)17-3/h8-10H,4-7,12H2,1-3H3
InChIKeyFEQJSOWVLQZWMH-UHFFFAOYSA-N
XLogP-0.78
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)butanoate
CID 103538249
methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
CID 94964874
methyl 2-amino-4-(3-methylpiperidin-1-yl)butanoate
CID 63028190
methyl 2-amino-4-(4-methylazepan-1-yl)butanoate
CID 63623785
methyl 2-amino-4-(8-azaspiro[4.5]decan-8-yl)butanoate
CID 55160635
methyl 2-amino-4-(3-azaspiro[5.5]undecan-3-yl)butanoate
CID 63055400
methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate
CID 103535255
methyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)propanoate
CID 114539347
methyl 2-amino-4-(3-morpholin-4-ylpyrrolidin-1-yl)butanoate
CID 55160526
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxybutan-1-amine
CID 103534891
methyl 2-amino-4-(1-methylpiperidin-4-yl)butanoate
CID 76818290
methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate?
The IUPAC name of methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate (CID 103538234) is methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate?
The canonical SMILES for methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate is COC(=O)C(N)CCN1CC(OC)C(OC)C1.
What is the InChIKey of methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate?
The InChIKey is FEQJSOWVLQZWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-15-9-6-13(7-10(9)16-2)5-4-8(12)11(14)17-3/h8-10H,4-7,12H2,1-3H3.
What are the key properties of methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate?
methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate has a molecular weight of 246.31 g/mol, XLogP of -0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate is sourced from PubChem (CID 103538234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).