2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate

C16H19N3O3 — CID 67084985

IUPAC2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2cccc(C#N)c2)C(=O)C1
InChIInChI=1S/C16H19N3O3/c1-12(2)11-22-16(21)18-6-7-19(15(20)10-18)14-5-3-4-13(8-14)9-17/h3-5,8,12H,6-7,10-11H2,1-2H3
InChIKeyVLLFHEPGVUEHFB-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.00
Rot. Bonds3

About 2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate

2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate (PubChem CID 67084985) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate
PubChem CID67084985
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2cccc(C#N)c2)C(=O)C1
InChIInChI=1S/C16H19N3O3/c1-12(2)11-22-16(21)18-6-7-19(15(20)10-18)14-5-3-4-13(8-14)9-17/h3-5,8,12H,6-7,10-11H2,1-2H3
InChIKeyVLLFHEPGVUEHFB-UHFFFAOYSA-N
XLogP2.00
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 4-(4-hydroxyphenyl)-3-oxopiperazine-1-carboxylate
CID 67084957
2-methylpropyl 3-oxo-4-thiophen-3-ylpiperazine-1-carboxylate
CID 67085110
3-(4-amino-2-oxopiperazin-1-yl)benzonitrile
CID 123949255
3-[2-oxo-4-(2-phenylbenzoyl)piperazin-1-yl]benzonitrile
CID 70754055
4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
CID 70735758
tert-butyl 4-(3-tert-butylphenyl)-3-oxopiperazine-1-carboxylate
CID 11688552
3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
CID 70752232
2-[3-[4-(4-cyanophenyl)-3-oxopiperazine-1-carbonyl]phenoxy]acetamide
CID 70786885
N-butan-2-yl-4-(3-cyanophenyl)piperazine-1-carboxamide
CID 113104404
2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate
CID 67326542
1-(3-methoxyphenyl)-4-[(3R)-3-phenylbutanoyl]piperazin-2-one
CID 96577420
1-(3-acetylphenyl)-4-(6-methylheptanoyl)piperazin-2-one
CID 166101289

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate (CID 67084985) is 2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate is CC(C)COC(=O)N1CCN(c2cccc(C#N)c2)C(=O)C1.
What is the InChIKey of 2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate?
The InChIKey is VLLFHEPGVUEHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12(2)11-22-16(21)18-6-7-19(15(20)10-18)14-5-3-4-13(8-14)9-17/h3-5,8,12H,6-7,10-11H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate?
2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 67084985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).