methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate

C12H23N3O3 — CID 113281991

IUPACmethyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate
SMILESCNC1CCN(CC(=O)NCCCC(=O)OC)C1
InChIInChI=1S/C12H23N3O3/c1-13-10-5-7-15(8-10)9-11(16)14-6-3-4-12(17)18-2/h10,13H,3-9H2,1-2H3,(H,14,16)
InChIKeyIIOFXLYSCOLLBV-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.65
Rot. Bonds7

About methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate

methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate (PubChem CID 113281991) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate
PubChem CID113281991
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Namemethyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate
SMILESCNC1CCN(CC(=O)NCCCC(=O)OC)C1
InChIInChI=1S/C12H23N3O3/c1-13-10-5-7-15(8-10)9-11(16)14-6-3-4-12(17)18-2/h10,13H,3-9H2,1-2H3,(H,14,16)
InChIKeyIIOFXLYSCOLLBV-UHFFFAOYSA-N
XLogP-0.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 55030515
methyl 4-[[2-(4-amino-3-ethylpiperidin-1-yl)acetyl]amino]butanoate
CID 81460156
methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate
CID 95275410
methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate
CID 60672200
methyl 4-[[2-[3-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]butanoate
CID 62358151
N-methyl-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]acetamide
CID 170394930
methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
CID 30738857
ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 103976239
2-[3-(methylamino)pyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 81493988
2-[3-(methylamino)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
CID 119905819
methyl N-[1-[2-(2-aminoethylamino)-2-oxoethyl]pyrrolidin-3-yl]carbamate
CID 113402132
2-[3-(methylamino)pyrrolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 81493901

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate (CID 113281991) is methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate is CNC1CCN(CC(=O)NCCCC(=O)OC)C1.
What is the InChIKey of methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate?
The InChIKey is IIOFXLYSCOLLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-13-10-5-7-15(8-10)9-11(16)14-6-3-4-12(17)18-2/h10,13H,3-9H2,1-2H3,(H,14,16).
What are the key properties of methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate?
methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate has a molecular weight of 257.33 g/mol, XLogP of -0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 113281991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).