propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate

C13H23N3O2 — CID 63339566

IUPACpropan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate
SMILESCCC(C#N)N1CCN(CC(=O)OC(C)C)CC1
InChIInChI=1S/C13H23N3O2/c1-4-12(9-14)16-7-5-15(6-8-16)10-13(17)18-11(2)3/h11-12H,4-8,10H2,1-3H3
InChIKeyGOKLQVNFNNDKDN-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.86
Rot. Bonds5

About propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate

propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate (PubChem CID 63339566) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate
PubChem CID63339566
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namepropan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate
SMILESCCC(C#N)N1CCN(CC(=O)OC(C)C)CC1
InChIInChI=1S/C13H23N3O2/c1-4-12(9-14)16-7-5-15(6-8-16)10-13(17)18-11(2)3/h11-12H,4-8,10H2,1-3H3
InChIKeyGOKLQVNFNNDKDN-UHFFFAOYSA-N
XLogP0.86
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-beta-cyanoethyln-ethyloxycarbonylmethylmorpholinium chloride
CID 129870047
1-Ethoxycarbonylmethyl-4-isopropylpiperazine
CID 13748614
Ethyl 2-(2-methylmorpholin-4-yl)propanoate
CID 19738040
Ethyl 2-(4-pentan-3-ylpiperazin-1-yl)acetate
CID 20735417
Ethyl 2-(2,4,6-trimethylpiperazin-1-yl)acetate
CID 20825666
Ethyl 2-(4-ethylpiperazin-1-yl)propionate
CID 21509511
2-[2-(Cyanomethyl)morpholin-4-yl]propanoic acid
CID 21872360
Methyl 2-(2,6-dimethylmorpholin-4-yl)propanoate
CID 43866476
Ethyl 2-(4-methylpiperazin-1-yl)propanoate
CID 45032962
[1-Cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate
CID 54391742
Propan-2-yl 2-(4-methylpiperazin-1-yl)acetate
CID 60683362
Ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate
CID 60705455

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate (CID 63339566) is propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate is CCC(C#N)N1CCN(CC(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate?
The InChIKey is GOKLQVNFNNDKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-12(9-14)16-7-5-15(6-8-16)10-13(17)18-11(2)3/h11-12H,4-8,10H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate?
propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate has a molecular weight of 253.35 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate is sourced from PubChem (CID 63339566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).