methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate

C13H21N3O4 — CID 112544170

IUPACmethyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate
SMILESCCOC(=O)NC1CC(CC(=O)OC)CN(CC#N)C1
InChIInChI=1S/C13H21N3O4/c1-3-20-13(18)15-11-6-10(7-12(17)19-2)8-16(9-11)5-4-14/h10-11H,3,5-9H2,1-2H3,(H,15,18)
InChIKeyQUYHNCKXNSBSEF-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.51
Rot. Bonds5

About methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate

methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate (PubChem CID 112544170) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate
PubChem CID112544170
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Namemethyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate
SMILESCCOC(=O)NC1CC(CC(=O)OC)CN(CC#N)C1
InChIInChI=1S/C13H21N3O4/c1-3-20-13(18)15-11-6-10(7-12(17)19-2)8-16(9-11)5-4-14/h10-11H,3,5-9H2,1-2H3,(H,15,18)
InChIKeyQUYHNCKXNSBSEF-UHFFFAOYSA-N
XLogP0.51
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate (CID 112544170) is methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate is CCOC(=O)NC1CC(CC(=O)OC)CN(CC#N)C1.
What is the InChIKey of methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate?
The InChIKey is QUYHNCKXNSBSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-3-20-13(18)15-11-6-10(7-12(17)19-2)8-16(9-11)5-4-14/h10-11H,3,5-9H2,1-2H3,(H,15,18).
What are the key properties of methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate?
methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate has a molecular weight of 283.33 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate is sourced from PubChem (CID 112544170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).