tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate

C23H46N4O4 — CID 157233157

IUPACtert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C
InChIInChI=1S/C12H24N2O2.C11H22N2O2/c1-9-7-14(8-10(2)13(9)6)11(15)16-12(3,4)5;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5/h9-10H,7-8H2,1-6H3;8-9,12H,6-7H2,1-5H3/t9-,10+;8-,9+
InChIKeyAUIHOVPOCCQQAE-ZVBVSELFSA-N
MW442.65 g/mol
LogP3.55
Rot. Bonds

About tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate

tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate (PubChem CID 157233157) has the molecular formula C23H46N4O4 and a molecular weight of 442.65 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate
PubChem CID157233157
Molecular FormulaC23H46N4O4
Molecular Weight442.65 g/mol
Exact Mass442.35
IUPAC Nametert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C
InChIInChI=1S/C12H24N2O2.C11H22N2O2/c1-9-7-14(8-10(2)13(9)6)11(15)16-12(3,4)5;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5/h9-10H,7-8H2,1-6H3;8-9,12H,6-7H2,1-5H3/t9-,10+;8-,9+
InChIKeyAUIHOVPOCCQQAE-ZVBVSELFSA-N
XLogP3.55
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(S)-1-Boc-3-methylpiperazine
CID 7023035
tert-Butyl (2S)-2-methylpiperazine-1-carboxylate
CID 10081508
tert-Butyl 3-methylpiperazine-1-carboxylate
CID 2756810
(R)-1-Boc-3-methylpiperazine
CID 2756811
tert-Butyl 2,3-dimethylpiperazine-1-carboxylate
CID 16740581
tert-Butyl 2,5-dimethylpiperazine-1-carboxylate
CID 22625934
tert-Butyl (2R)-2-methylpiperazine-1-carboxylate
CID 10262201
tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate
CID 10822535
Tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate
CID 10846978
(2S,5R)-1-Boc-2,5-dimethylpiperazine
CID 11745988
tert-Butyl 4-(piperidin-4-yl)piperazine-1-carboxylate
CID 17750356
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate--hydrogen chloride (1/1)
CID 17750357

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate (CID 157233157) is tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C.
What is the InChIKey of tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate?
The InChIKey is AUIHOVPOCCQQAE-ZVBVSELFSA-N. The full InChI is InChI=1S/C12H24N2O2.C11H22N2O2/c1-9-7-14(8-10(2)13(9)6)11(15)16-12(3,4)5;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5/h9-10H,7-8H2,1-6H3;8-9,12H,6-7H2,1-5H3/t9-,10+;8-,9+.
What are the key properties of tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate?
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate has a molecular weight of 442.65 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate is sourced from PubChem (CID 157233157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).