tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

C35H64F2N6O4 — CID 175810434

IUPACtert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESCCC(F)(CC)CN1CCN(C(=O)[C@@H]2CCCN2)CC1.CCC(F)(CC)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H36FN3O3.C15H28FN3O/c1-6-20(21,7-2)15-22-11-13-23(14-12-22)17(25)16-9-8-10-24(16)18(26)27-19(3,4)5;1-3-15(16,4-2)12-18-8-10-19(11-9-18)14(20)13-6-5-7-17-13/h16H,6-15H2,1-5H3;13,17H,3-12H2,1-2H3/t16-;13-/m00/s1
InChIKeyACXRQFCBWWLWLE-HQUXEWOTSA-N
MW670.93 g/mol
LogP4.47
Rot. Bonds10

About tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 175810434) has the molecular formula C35H64F2N6O4 and a molecular weight of 670.93 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID175810434
Molecular FormulaC35H64F2N6O4
Molecular Weight670.93 g/mol
Exact Mass670.50
IUPAC Nametert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESCCC(F)(CC)CN1CCN(C(=O)[C@@H]2CCCN2)CC1.CCC(F)(CC)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H36FN3O3.C15H28FN3O/c1-6-20(21,7-2)15-22-11-13-23(14-12-22)17(25)16-9-8-10-24(16)18(26)27-19(3,4)5;1-3-15(16,4-2)12-18-8-10-19(11-9-18)14(20)13-6-5-7-17-13/h16H,6-15H2,1-5H3;13,17H,3-12H2,1-2H3/t16-;13-/m00/s1
InChIKeyACXRQFCBWWLWLE-HQUXEWOTSA-N
XLogP4.47
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.93
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (CID 175810434) is tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is CCC(F)(CC)CN1CCN(C(=O)[C@@H]2CCCN2)CC1.CCC(F)(CC)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is ACXRQFCBWWLWLE-HQUXEWOTSA-N. The full InChI is InChI=1S/C20H36FN3O3.C15H28FN3O/c1-6-20(21,7-2)15-22-11-13-23(14-12-22)17(25)16-9-8-10-24(16)18(26)27-19(3,4)5;1-3-15(16,4-2)12-18-8-10-19(11-9-18)14(20)13-6-5-7-17-13/h16H,6-15H2,1-5H3;13,17H,3-12H2,1-2H3/t16-;13-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 670.93 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 175810434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).