tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate

C18H23ClF3N3O4 — CID 175475678

IUPACtert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate
SMILESC[C@@H](OC(=O)c1cc(C(F)(F)F)cnc1Cl)C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C18H23ClF3N3O4/c1-10(13-9-25(6-5-23-13)16(27)29-17(2,3)4)28-15(26)12-7-11(18(20,21)22)8-24-14(12)19/h7-8,10,13,23H,5-6,9H2,1-4H3/t10-,13?/m1/s1
InChIKeyCNTPSYQAGXAWIJ-VUUHIHSGSA-N
MW437.85 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate

tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate (PubChem CID 175475678) has the molecular formula C18H23ClF3N3O4 and a molecular weight of 437.85 g/mol. Its IUPAC name is tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate
PubChem CID175475678
Molecular FormulaC18H23ClF3N3O4
Molecular Weight437.85 g/mol
Exact Mass437.13
IUPAC Nametert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate
SMILESC[C@@H](OC(=O)c1cc(C(F)(F)F)cnc1Cl)C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C18H23ClF3N3O4/c1-10(13-9-25(6-5-23-13)16(27)29-17(2,3)4)28-15(26)12-7-11(18(20,21)22)8-24-14(12)19/h7-8,10,13,23H,5-6,9H2,1-4H3/t10-,13?/m1/s1
InChIKeyCNTPSYQAGXAWIJ-VUUHIHSGSA-N
XLogP3.51
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(1-fluoroethyl)piperazine-1-carboxylate
CID 83853732
tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 150651701
tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 86335159
tert-butyl 8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 175961776
tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167291
trifluoromethyl 3-propan-2-ylpiperazine-1-carboxylate
CID 175653965
5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 162361664
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455
tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 164854793
tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
CID 129217036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate (CID 175475678) is tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate is C[C@@H](OC(=O)c1cc(C(F)(F)F)cnc1Cl)C1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate?
The InChIKey is CNTPSYQAGXAWIJ-VUUHIHSGSA-N. The full InChI is InChI=1S/C18H23ClF3N3O4/c1-10(13-9-25(6-5-23-13)16(27)29-17(2,3)4)28-15(26)12-7-11(18(20,21)22)8-24-14(12)19/h7-8,10,13,23H,5-6,9H2,1-4H3/t10-,13?/m1/s1.
What are the key properties of tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate?
tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate has a molecular weight of 437.85 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1R)-1-[2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl]oxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 175475678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).