tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate

C16H26N4O2 — CID 168895169

IUPACtert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(N)nc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N4O2/c1-11-9-19(13-6-7-14(17)18-8-13)10-12(2)20(11)15(21)22-16(3,4)5/h6-8,11-12H,9-10H2,1-5H3,(H2,17,18)/t11-,12+
InChIKeyPQHMJRGRSBRELV-TXEJJXNPSA-N
MW306.41 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 168895169) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID168895169
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(N)nc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N4O2/c1-11-9-19(13-6-7-14(17)18-8-13)10-12(2)20(11)15(21)22-16(3,4)5/h6-8,11-12H,9-10H2,1-5H3,(H2,17,18)/t11-,12+
InChIKeyPQHMJRGRSBRELV-TXEJJXNPSA-N
XLogP2.50
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate (CID 168895169) is tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ccc(N)nc2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is PQHMJRGRSBRELV-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11-9-19(13-6-7-14(17)18-8-13)10-12(2)20(11)15(21)22-16(3,4)5/h6-8,11-12H,9-10H2,1-5H3,(H2,17,18)/t11-,12+.
What are the key properties of tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 168895169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).