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

C12H23N3O3 — CID 55030515

IUPACmethyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCC(CN)C1
InChIInChI=1S/C12H23N3O3/c1-18-12(17)3-2-5-14-11(16)9-15-6-4-10(7-13)8-15/h10H,2-9,13H2,1H3,(H,14,16)
InChIKeySLSFRHJJCGFZGG-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.66
Rot. Bonds7

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

methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate (PubChem CID 55030515) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
PubChem CID55030515
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Namemethyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCC(CN)C1
InChIInChI=1S/C12H23N3O3/c1-18-12(17)3-2-5-14-11(16)9-15-6-4-10(7-13)8-15/h10H,2-9,13H2,1H3,(H,14,16)
InChIKeySLSFRHJJCGFZGG-UHFFFAOYSA-N
XLogP-0.66
TPSA84.66 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 ≤ 5-0.66
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-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 113281991
methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate
CID 60672200
methyl 4-[[2-(4-amino-3-ethylpiperidin-1-yl)acetyl]amino]butanoate
CID 81460156
methyl 4-[[2-[3-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]butanoate
CID 62358151
2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 94209171
2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide
CID 129367244
2-(3-aminopyrrolidin-1-yl)-N-butylacetamide
CID 62067276
methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate
CID 95275410
N-butyl-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 115648230
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 115301859
ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 103976239
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(propylcarbamoyl)acetamide
CID 62064117

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate (CID 55030515) is methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1CCC(CN)C1.
What is the InChIKey of methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The InChIKey is SLSFRHJJCGFZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-18-12(17)3-2-5-14-11(16)9-15-6-4-10(7-13)8-15/h10H,2-9,13H2,1H3,(H,14,16).
What are the key properties of methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate has a molecular weight of 257.33 g/mol, XLogP of -0.66, 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-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 55030515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).