tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate

C18H31F2N3O4 — CID 69333223

IUPACtert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)CN1CCN(CC2CC(F)(F)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31F2N3O4/c1-5-26-15(24)12-22-8-6-21(7-9-22)11-14-10-18(19,20)13-23(14)16(25)27-17(2,3)4/h14H,5-13H2,1-4H3
InChIKeyQMZWEYXIZGFJDC-UHFFFAOYSA-N
MW391.46 g/mol
LogP1.81
Rot. Bonds5

About tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 69333223) has the molecular formula C18H31F2N3O4 and a molecular weight of 391.46 g/mol. Its IUPAC name is tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID69333223
Molecular FormulaC18H31F2N3O4
Molecular Weight391.46 g/mol
Exact Mass391.23
IUPAC Nametert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)CN1CCN(CC2CC(F)(F)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31F2N3O4/c1-5-26-15(24)12-22-8-6-21(7-9-22)11-14-10-18(19,20)13-23(14)16(25)27-17(2,3)4/h14H,5-13H2,1-4H3
InChIKeyQMZWEYXIZGFJDC-UHFFFAOYSA-N
XLogP1.81
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25054427
tert-Butyl (2S,4S)-4-Fluoro-2-(morpholin-4-ylcarbonyl)pyrrolidine-1-carboxylate
CID 58006813
2-O-tert-butyl 3-O-methyl (3S,8aR)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate
CID 71561474
2-[4-[[4,4-Difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
CID 141036378
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylate
CID 146609742
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 152631521
tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 162510235
methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 163631907
tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate
CID 169115849
tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321288
Tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321290
tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170322146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 69333223) is tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate is CCOC(=O)CN1CCN(CC2CC(F)(F)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is QMZWEYXIZGFJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F2N3O4/c1-5-26-15(24)12-22-8-6-21(7-9-22)11-14-10-18(19,20)13-23(14)16(25)27-17(2,3)4/h14H,5-13H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 69333223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).