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

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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).