tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate

C18H27N3O3 — CID 88862536

IUPACtert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccc(N=O)cc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O3/c1-13-10-20(12-15-6-8-16(19-23)9-7-15)11-14(2)21(13)17(22)24-18(3,4)5/h6-9,13-14H,10-12H2,1-5H3/t13-,14+
InChIKeyUPINFLWNWLDAGO-OKILXGFUSA-N
MW333.43 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate

tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate (PubChem CID 88862536) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate
PubChem CID88862536
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccc(N=O)cc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O3/c1-13-10-20(12-15-6-8-16(19-23)9-7-15)11-14(2)21(13)17(22)24-18(3,4)5/h6-9,13-14H,10-12H2,1-5H3/t13-,14+
InChIKeyUPINFLWNWLDAGO-OKILXGFUSA-N
XLogP3.91
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate (CID 88862536) is tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate is C[C@@H]1CN(Cc2ccc(N=O)cc2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is UPINFLWNWLDAGO-OKILXGFUSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-10-20(12-15-6-8-16(19-23)9-7-15)11-14(2)21(13)17(22)24-18(3,4)5/h6-9,13-14H,10-12H2,1-5H3/t13-,14+.
What are the key properties of tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate?
tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 88862536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).