methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate

C12H22N2O5 — CID 103535255

IUPACmethyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate
SMILESCOC(=O)C(CN1CC(OC)C(OC)C1)NC(C)=O
InChIInChI=1S/C12H22N2O5/c1-8(15)13-9(12(16)19-4)5-14-6-10(17-2)11(7-14)18-3/h9-11H,5-7H2,1-4H3,(H,13,15)
InChIKeyQUBDGYMRTRGPAJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.99
Rot. Bonds6

About methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate

methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate (PubChem CID 103535255) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate
PubChem CID103535255
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Namemethyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate
SMILESCOC(=O)C(CN1CC(OC)C(OC)C1)NC(C)=O
InChIInChI=1S/C12H22N2O5/c1-8(15)13-9(12(16)19-4)5-14-6-10(17-2)11(7-14)18-3/h9-11H,5-7H2,1-4H3,(H,13,15)
InChIKeyQUBDGYMRTRGPAJ-UHFFFAOYSA-N
XLogP-0.99
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 112626135
3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)propanoic acid
CID 103538160
methyl 1-(2-acetamido-3-methoxy-3-oxopropyl)piperidine-3-carboxylate
CID 11087384
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl 4-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)butanoate
CID 103538249
methyl 2-acetamido-3-(2-ethylmorpholin-4-yl)propanoate
CID 65442042
methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
CID 81199790
methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate
CID 103538234
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl 2-acetamido-3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 65474978
3-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropanimidamide
CID 103534192

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate (CID 103535255) is methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate is COC(=O)C(CN1CC(OC)C(OC)C1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate?
The InChIKey is QUBDGYMRTRGPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-8(15)13-9(12(16)19-4)5-14-6-10(17-2)11(7-14)18-3/h9-11H,5-7H2,1-4H3,(H,13,15).
What are the key properties of methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate?
methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate has a molecular weight of 274.32 g/mol, XLogP of -0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate is sourced from PubChem (CID 103535255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).