tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate

C14H28N2O2 — CID 10563052

IUPACtert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C14H28N2O2/c1-10(2)16-11(3)8-15(9-12(16)4)13(17)18-14(5,6)7/h10-12H,8-9H2,1-7H3/t11-,12+
InChIKeyMMEYKWCSZDMYHG-TXEJJXNPSA-N
MW256.39 g/mol
LogP2.72
Rot. Bonds1

About tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate

tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 10563052) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate
PubChem CID10563052
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nametert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C14H28N2O2/c1-10(2)16-11(3)8-15(9-12(16)4)13(17)18-14(5,6)7/h10-12H,8-9H2,1-7H3/t11-,12+
InChIKeyMMEYKWCSZDMYHG-TXEJJXNPSA-N
XLogP2.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,5S)-3,5-dimethyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
CID 169045086
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-propan-2-yloxyazetidine-1-carboxylate
CID 59346870
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
CID 86332880
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
1-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)ethanone
CID 163675775
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
CID 164978891
tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
CID 154703134
tert-butyl 3-(3-hydroxybutan-2-yl)azetidine-1-carboxylate
CID 135396451

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate (CID 10563052) is tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate is CC(C)N1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is MMEYKWCSZDMYHG-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-10(2)16-11(3)8-15(9-12(16)4)13(17)18-14(5,6)7/h10-12H,8-9H2,1-7H3/t11-,12+.
What are the key properties of tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate?
tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 256.39 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 10563052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).