methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate

C14H21N3O3 — CID 78995170

IUPACmethyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)C2(C#N)CCC2)CC1
InChIInChI=1S/C14H21N3O3/c1-20-12(18)3-6-16-7-9-17(10-8-16)13(19)14(11-15)4-2-5-14/h2-10H2,1H3
InChIKeyPGOBEVQOMMEUII-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.39
Rot. Bonds4

About methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate

methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate (PubChem CID 78995170) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate
PubChem CID78995170
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)C2(C#N)CCC2)CC1
InChIInChI=1S/C14H21N3O3/c1-20-12(18)3-6-16-7-9-17(10-8-16)13(19)14(11-15)4-2-5-14/h2-10H2,1H3
InChIKeyPGOBEVQOMMEUII-UHFFFAOYSA-N
XLogP0.39
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate (CID 78995170) is methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C(=O)C2(C#N)CCC2)CC1.
What is the InChIKey of methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate?
The InChIKey is PGOBEVQOMMEUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-20-12(18)3-6-16-7-9-17(10-8-16)13(19)14(11-15)4-2-5-14/h2-10H2,1H3.
What are the key properties of methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate?
methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate has a molecular weight of 279.34 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 78995170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).