tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate

C20H32N4O4 — CID 96529122

IUPACtert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CNC(=O)CCC2CCCC2)[C@H](C#N)C1
InChIInChI=1S/C20H32N4O4/c1-20(2,3)28-19(27)23-10-11-24(16(12-21)14-23)18(26)13-22-17(25)9-8-15-6-4-5-7-15/h15-16H,4-11,13-14H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeyIADGNANONZAQMA-MRXNPFEDSA-N
MW392.50 g/mol
LogP2.04
Rot. Bonds5

About tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate

tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate (PubChem CID 96529122) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate
PubChem CID96529122
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nametert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CNC(=O)CCC2CCCC2)[C@H](C#N)C1
InChIInChI=1S/C20H32N4O4/c1-20(2,3)28-19(27)23-10-11-24(16(12-21)14-23)18(26)13-22-17(25)9-8-15-6-4-5-7-15/h15-16H,4-11,13-14H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeyIADGNANONZAQMA-MRXNPFEDSA-N
XLogP2.04
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate
CID 124866204
tert-butyl 4-(3-cyclopentylpropanoyl)piperazine-1-carboxylate
CID 11529681
tert-butyl 4-(cyclopentylmethylcarbamoyl)piperazine-1-carboxylate
CID 108902696
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
CID 162761248
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
3-cyclopentyl-N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]propanamide;hydrochloride
CID 119488758
tert-butyl (3S)-3-[2-[(1-cyanocyclopentanecarbonyl)amino]ethyl]piperidine-1-carboxylate
CID 95314843
tert-butyl 3-(2-cyclopentylethylamino)azetidine-1-carboxylate
CID 63302686
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
CID 83488042

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate (CID 96529122) is tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CNC(=O)CCC2CCCC2)[C@H](C#N)C1.
What is the InChIKey of tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate?
The InChIKey is IADGNANONZAQMA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-20(2,3)28-19(27)23-10-11-24(16(12-21)14-23)18(26)13-22-17(25)9-8-15-6-4-5-7-15/h15-16H,4-11,13-14H2,1-3H3,(H,22,25)/t16-/m1/s1.
What are the key properties of tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 96529122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).