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

C31H56F2N6O4 — CID 175810394

IUPACtert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESCC(C)(F)CN1CCN(C(=O)[C@@H]2CCCN2)CC1.CC(C)(F)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32FN3O3.C13H24FN3O/c1-17(2,3)25-16(24)22-8-6-7-14(22)15(23)21-11-9-20(10-12-21)13-18(4,5)19;1-13(2,14)10-16-6-8-17(9-7-16)12(18)11-4-3-5-15-11/h14H,6-13H2,1-5H3;11,15H,3-10H2,1-2H3/t14-;11-/m00/s1
InChIKeyXYPKYSVUQSIPNV-YLLOQBOYSA-N
MW614.82 g/mol
LogP2.91
Rot. Bonds6

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

tert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 175810394) has the molecular formula C31H56F2N6O4 and a molecular weight of 614.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID175810394
Molecular FormulaC31H56F2N6O4
Molecular Weight614.82 g/mol
Exact Mass614.43
IUPAC Nametert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESCC(C)(F)CN1CCN(C(=O)[C@@H]2CCCN2)CC1.CC(C)(F)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32FN3O3.C13H24FN3O/c1-17(2,3)25-16(24)22-8-6-7-14(22)15(23)21-11-9-20(10-12-21)13-18(4,5)19;1-13(2,14)10-16-6-8-17(9-7-16)12(18)11-4-3-5-15-11/h14H,6-13H2,1-5H3;11,15H,3-10H2,1-2H3/t14-;11-/m00/s1
InChIKeyXYPKYSVUQSIPNV-YLLOQBOYSA-N
XLogP2.91
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.82
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of tert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (CID 175810394) is tert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for tert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for tert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is CC(C)(F)CN1CCN(C(=O)[C@@H]2CCCN2)CC1.CC(C)(F)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is XYPKYSVUQSIPNV-YLLOQBOYSA-N. The full InChI is InChI=1S/C18H32FN3O3.C13H24FN3O/c1-17(2,3)25-16(24)22-8-6-7-14(22)15(23)21-11-9-20(10-12-21)13-18(4,5)19;1-13(2,14)10-16-6-8-17(9-7-16)12(18)11-4-3-5-15-11/h14H,6-13H2,1-5H3;11,15H,3-10H2,1-2H3/t14-;11-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
tert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 614.82 g/mol, XLogP of 2.91, 6 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-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 175810394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).