methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate

C13H24N2O4 — CID 60672200

IUPACmethyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCCC(CO)C1
InChIInChI=1S/C13H24N2O4/c1-19-13(18)5-2-6-14-12(17)9-15-7-3-4-11(8-15)10-16/h11,16H,2-10H2,1H3,(H,14,17)
InChIKeyWSPVKDLGSTWRPB-UHFFFAOYSA-N
MW272.34 g/mol
LogP-0.24
Rot. Bonds7

About methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate

methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate (PubChem CID 60672200) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate
PubChem CID60672200
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Namemethyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCCC(CO)C1
InChIInChI=1S/C13H24N2O4/c1-19-13(18)5-2-6-14-12(17)9-15-7-3-4-11(8-15)10-16/h11,16H,2-10H2,1H3,(H,14,17)
InChIKeyWSPVKDLGSTWRPB-UHFFFAOYSA-N
XLogP-0.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 5-0.24
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-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]butanoate
CID 62358151
methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 55030515
methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate
CID 95275410
N-(2-ethoxyethyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 111974917
N-ethyl-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60645129
methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 113281991
N-(3-cyclohexylpropyl)-2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 97080322
2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 94209171
2-[3-(hydroxymethyl)piperidin-1-yl]-N-prop-2-ynylacetamide
CID 60672218
methyl 4-[[2-(4-amino-3-ethylpiperidin-1-yl)acetyl]amino]butanoate
CID 81460156
2-[3-[(2-methoxyethylamino)methyl]piperidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 63849542
2-(3-aminopiperidin-1-yl)-N-(3-methoxypropyl)acetamide
CID 61295530

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate (CID 60672200) is methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1CCCC(CO)C1.
What is the InChIKey of methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate?
The InChIKey is WSPVKDLGSTWRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-19-13(18)5-2-6-14-12(17)9-15-7-3-4-11(8-15)10-16/h11,16H,2-10H2,1H3,(H,14,17).
What are the key properties of methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate?
methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate has a molecular weight of 272.34 g/mol, XLogP of -0.24, 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-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 60672200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).