tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate

C18H27N5O3 — CID 96529116

IUPACtert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate
SMILESCc1cc(C)n([C@@H](C)C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)n1
InChIInChI=1S/C18H27N5O3/c1-12-9-13(2)23(20-12)14(3)16(24)22-8-7-21(11-15(22)10-19)17(25)26-18(4,5)6/h9,14-15H,7-8,11H2,1-6H3/t14-,15-/m0/s1
InChIKeySJLVADSIOMRNBR-GJZGRUSLSA-N
MW361.45 g/mol
LogP2.03
Rot. Bonds2

About tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate

tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 96529116) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate
PubChem CID96529116
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Nametert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate
SMILESCc1cc(C)n([C@@H](C)C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)n1
InChIInChI=1S/C18H27N5O3/c1-12-9-13(2)23(20-12)14(3)16(24)22-8-7-21(11-15(22)10-19)17(25)26-18(4,5)6/h9,14-15H,7-8,11H2,1-6H3/t14-,15-/m0/s1
InChIKeySJLVADSIOMRNBR-GJZGRUSLSA-N
XLogP2.03
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate
CID 95630220
4-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]-N-ethylpiperazine-1-carboxamide
CID 56785284
tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate
CID 96529122
tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate
CID 124866204
tert-butyl (4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846216
tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate
CID 96529115
tert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465996
tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate
CID 96528731
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
4-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]morpholine-2-carboxamide
CID 49416745
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 47988003
2-(3,5-dimethylpyrazol-1-yl)-N-hydroxypropanamide
CID 131134395

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate (CID 96529116) is tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate is Cc1cc(C)n([C@@H](C)C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)n1.
What is the InChIKey of tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is SJLVADSIOMRNBR-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-12-9-13(2)23(20-12)14(3)16(24)22-8-7-21(11-15(22)10-19)17(25)26-18(4,5)6/h9,14-15H,7-8,11H2,1-6H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 96529116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).