Tert-butyl 4-(1-benzylpyrrolidin-3-yl)piperazine-1-carboxylate
Basic information
- CAS
885959-04-6- Standard SMILES
CC(C)(C)OC(=O)N1CCN(C2CCN(Cc3ccccc3)C2)CC1- InChIKey
WZPGYGWJUHCARQ-UHFFFAOYSA-N- Molecular formula
- C20H31N3O2
- Average molar mass
- 345.5 g/mol
- Monoisotopic mass
- 345.24162724
Names & identifiers
- Preferred name
- Tert-butyl 4-(1-benzylpyrrolidin-3-yl)piperazine-1-carboxylate
- IUPAC
- tert-butyl 4-(1-benzylpyrrolidin-3-yl)piperazine-1-carboxylate
- English name
- tert-Butyl 4-(1-benzylpyrrolidin-3-yl)piperazine-1-carboxylate
- Molecular formula
- C20H31N3O2
- Molecular weight
- 345.48
Names & synonyms
885959-04-6Tert-butyl 4-(1-benzylpyrrolidin-3-yl)piperazine-1-carboxylate4-[1-(Phenylmethyl)-3-pyrrolidinyl]-1-piperazinecarboxylic Acid 1,1-Dimethylethyl EsterMFCD06858495Tert-butyl4-(1-benzylpyrrolidin-3-yl)piperazine-1-carboxylate4-(1-Benzylpyrrolidin-3-yl)-1-Boc-piperazineSCHEMBL13443092DTXSID20426006KKB95904DB-344344CS-0239067EN300-204996
Show more names
1-Piperazinecarboxylic acid, 4-[1-(phenylmethyl)-3-pyrrolidinyl]-, 1,1-dimethylethyl ester
Database identifiers
- CAS
885959-04-6- PubChem CID
- 6914765
- DTXSID
DTXSID20426006
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 36 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- Boiling point
- 441.6 · 441.6±45.0 °C(Predicted)
- Density
- 1.123 · 1.123±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 9.35 · 9.35±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses4-[1-(Phenylmethyl)-3-pyrrolidinyl]-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester, is an intermediate in the synthesis of 4-(Pyrrolidin-3-yl)piperazine-1-carboxylic Acid tert-Butyl Ester (P998515). It is also a substituted indazole derivative,useful as ketohexokinase inhibitors or the treatment of diabetes, diabetic complications and other dieases.
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Related reactions
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Compound notes
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