tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate

C16H28N4O2 — CID 97337224

IUPACtert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate
SMILESC[C@H]1[C@H](C)N(C(=O)OC(C)(C)C)CCN1Cc1cnn(C)c1
InChIInChI=1S/C16H28N4O2/c1-12-13(2)20(15(21)22-16(3,4)5)8-7-19(12)11-14-9-17-18(6)10-14/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13-/m0/s1
InChIKeyOWHLUCJXGYWUCI-STQMWFEESA-N
MW308.43 g/mol
LogP2.25
Rot. Bonds2

About tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate

tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 97337224) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate
PubChem CID97337224
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate
SMILESC[C@H]1[C@H](C)N(C(=O)OC(C)(C)C)CCN1Cc1cnn(C)c1
InChIInChI=1S/C16H28N4O2/c1-12-13(2)20(15(21)22-16(3,4)5)8-7-19(12)11-14-9-17-18(6)10-14/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13-/m0/s1
InChIKeyOWHLUCJXGYWUCI-STQMWFEESA-N
XLogP2.25
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 75451803
tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 134364793
tert-butyl 2-(1-methylpyrazol-4-yl)acetate
CID 71758654
tert-butyl 4-ethyl-4-[(1-methylpyrazol-4-yl)methoxy]piperidine-1-carboxylate
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tert-butyl 4-[2-(1-methylpyrazol-4-yl)ethylamino]piperidine-1-carboxylate
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CID 124896535
tert-butyl 3-methyl-3-[(1-methylpyrazol-4-yl)methoxy]pyrrolidine-1-carboxylate
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CID 79539306
1-[2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 86768380
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate
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tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate (CID 97337224) is tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate is C[C@H]1[C@H](C)N(C(=O)OC(C)(C)C)CCN1Cc1cnn(C)c1.
What is the InChIKey of tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is OWHLUCJXGYWUCI-STQMWFEESA-N. The full InChI is InChI=1S/C16H28N4O2/c1-12-13(2)20(15(21)22-16(3,4)5)8-7-19(12)11-14-9-17-18(6)10-14/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 97337224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).