tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate

C19H26F2N2O5 — CID 175626264

IUPACtert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CN(CC(F)F)CCN2C(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C19H26F2N2O5/c1-19(2,3)28-18(26)23-8-7-22(11-16(20)21)10-14(23)12-5-6-13(15(24)9-12)17(25)27-4/h5-6,9,14,16,24H,7-8,10-11H2,1-4H3
InChIKeyIUXFXDZQDCZQHX-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate

tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate (PubChem CID 175626264) has the molecular formula C19H26F2N2O5 and a molecular weight of 400.42 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate
PubChem CID175626264
Molecular FormulaC19H26F2N2O5
Molecular Weight400.42 g/mol
Exact Mass400.18
IUPAC Nametert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CN(CC(F)F)CCN2C(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C19H26F2N2O5/c1-19(2,3)28-18(26)23-8-7-22(11-16(20)21)10-14(23)12-5-6-13(15(24)9-12)17(25)27-4/h5-6,9,14,16,24H,7-8,10-11H2,1-4H3
InChIKeyIUXFXDZQDCZQHX-UHFFFAOYSA-N
XLogP3.04
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate (CID 175626264) is tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate is COC(=O)c1ccc(C2CN(CC(F)F)CCN2C(=O)OC(C)(C)C)cc1O.
What is the InChIKey of tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate?
The InChIKey is IUXFXDZQDCZQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O5/c1-19(2,3)28-18(26)23-8-7-22(11-16(20)21)10-14(23)12-5-6-13(15(24)9-12)17(25)27-4/h5-6,9,14,16,24H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate has a molecular weight of 400.42 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 175626264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).