tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate

C21H29F2N3O4 — CID 118648230

IUPACtert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)cc(OCC(=O)N3CCCC3)cc2F)CC1
InChIInChI=1S/C21H29F2N3O4/c1-21(2,3)30-20(28)26-10-8-25(9-11-26)19-16(22)12-15(13-17(19)23)29-14-18(27)24-6-4-5-7-24/h12-13H,4-11,14H2,1-3H3
InChIKeyFLUHTSTXZUCXFM-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 118648230) has the molecular formula C21H29F2N3O4 and a molecular weight of 425.48 g/mol. Its IUPAC name is tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate
PubChem CID118648230
Molecular FormulaC21H29F2N3O4
Molecular Weight425.48 g/mol
Exact Mass425.21
IUPAC Nametert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)cc(OCC(=O)N3CCCC3)cc2F)CC1
InChIInChI=1S/C21H29F2N3O4/c1-21(2,3)30-20(28)26-10-8-25(9-11-26)19-16(22)12-15(13-17(19)23)29-14-18(27)24-6-4-5-7-24/h12-13H,4-11,14H2,1-3H3
InChIKeyFLUHTSTXZUCXFM-UHFFFAOYSA-N
XLogP3.02
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate
CID 140787571
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate
CID 58795972
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 158060277
tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate
CID 71542291
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazine-1-carboxylate
CID 141354092
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate (CID 118648230) is tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(F)cc(OCC(=O)N3CCCC3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is FLUHTSTXZUCXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O4/c1-21(2,3)30-20(28)26-10-8-25(9-11-26)19-16(22)12-15(13-17(19)23)29-14-18(27)24-6-4-5-7-24/h12-13H,4-11,14H2,1-3H3.
What are the key properties of tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118648230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).