2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate

C17H22N3O2- — CID 53432664

IUPAC2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)C1CN(C(C#N)c2ccccc2)CCN1C(=O)[O-]
InChIInChI=1S/C17H23N3O2/c1-17(2,3)15-12-19(9-10-20(15)16(21)22)14(11-18)13-7-5-4-6-8-13/h4-8,14-15H,9-10,12H2,1-3H3,(H,21,22)/p-1
InChIKeyDSIWRZJKFPGRCV-UHFFFAOYSA-M
MW300.38 g/mol
LogP1.63
Rot. Bonds2

About 2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate

2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate (PubChem CID 53432664) has the molecular formula C17H22N3O2- and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate
PubChem CID53432664
Molecular FormulaC17H22N3O2-
Molecular Weight300.38 g/mol
Exact Mass300.17
IUPAC Name2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)C1CN(C(C#N)c2ccccc2)CCN1C(=O)[O-]
InChIInChI=1S/C17H23N3O2/c1-17(2,3)15-12-19(9-10-20(15)16(21)22)14(11-18)13-7-5-4-6-8-13/h4-8,14-15H,9-10,12H2,1-3H3,(H,21,22)/p-1
InChIKeyDSIWRZJKFPGRCV-UHFFFAOYSA-M
XLogP1.63
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[amino(phenyl)methyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 175741805
N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide
CID 97054745
(2S)-2-[(2S)-2-methylmorpholin-4-yl]-2-phenylacetonitrile
CID 124711957
2-[3-(methylamino)azetidin-1-yl]-2-phenylacetonitrile
CID 121209808
N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 112800740
(2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 71040753
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]-2-phenylacetonitrile
CID 110883482
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220141
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867
2-[4-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2-phenylacetonitrile
CID 112799371

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate (CID 53432664) is 2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate is CC(C)(C)C1CN(C(C#N)c2ccccc2)CCN1C(=O)[O-].
What is the InChIKey of 2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate?
The InChIKey is DSIWRZJKFPGRCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)15-12-19(9-10-20(15)16(21)22)14(11-18)13-7-5-4-6-8-13/h4-8,14-15H,9-10,12H2,1-3H3,(H,21,22)/p-1.
What are the key properties of 2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate?
2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[cyano(phenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 53432664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).