tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate

C23H33FN4O4 — CID 146529456

IUPACtert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(=O)NNC(=O)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C23H33FN4O4/c1-14-13-28(22(31)32-23(3,4)5)15(2)12-27(14)19(16-8-10-18(24)11-9-16)21(30)26-25-20(29)17-6-7-17/h8-11,14-15,17,19H,6-7,12-13H2,1-5H3,(H,25,29)(H,26,30)/t14-,15+,19?/m1/s1
InChIKeyJMTGCVOTAPLPLS-DALSXFDMSA-N
MW448.54 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 146529456) has the molecular formula C23H33FN4O4 and a molecular weight of 448.54 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID146529456
Molecular FormulaC23H33FN4O4
Molecular Weight448.54 g/mol
Exact Mass448.25
IUPAC Nametert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(=O)NNC(=O)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C23H33FN4O4/c1-14-13-28(22(31)32-23(3,4)5)15(2)12-27(14)19(16-8-10-18(24)11-9-16)21(30)26-25-20(29)17-6-7-17/h8-11,14-15,17,19H,6-7,12-13H2,1-5H3,(H,25,29)(H,26,30)/t14-,15+,19?/m1/s1
InChIKeyJMTGCVOTAPLPLS-DALSXFDMSA-N
XLogP2.75
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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{[(S)-1-((S)-3-Benzyl-5-oxo-piperazine-1-carbonyl)-3-methyl-butylcarbamoyl]-phenyl-methyl}-carbamic acid tert-butyl ester
CID 44382805
tert-butyl ((S)-1-(4-(((S)-1-((4-fluorobenzyl)amino)-1-oxopropan-2-yl)carbamoyl)piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl)carbamate
CID 16399693
tert-butyl N-[[(1S)-2-[(2,4-difluorophenyl)methylamino]-1-methyl-2-oxo-ethyl]carbamoyl-[2-[(2S)-2-methyl-1-piperidyl]-2-oxo-ethyl]amino]carbamate
CID 146000955
US20250223259, Example 65
CID 168976328
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11113178
Tert.butyl 4-(2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl)piperazine-1-carboxylate
CID 171716484
Di-tert-butyl 1-(1-benzoyl-4-oxopiperidin-3-yl)hydrazine-1,2-dicarboxylate
CID 60149135
Di-tert-butyl 1-(1-benzyl-4-oxopiperidin-3-yl)hydrazine-1,2-dicarboxylate
CID 129871957
Ethyl 4-{2-[(3-fluorophenyl)formohydrazido]-2-oxoacetyl}piperazine-1-carboxylate
CID 17365641
tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 124556607
Tert-butyl 4-[[1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 18792820

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (CID 146529456) is tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(=O)NNC(=O)C1CC1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is JMTGCVOTAPLPLS-DALSXFDMSA-N. The full InChI is InChI=1S/C23H33FN4O4/c1-14-13-28(22(31)32-23(3,4)5)15(2)12-27(14)19(16-8-10-18(24)11-9-16)21(30)26-25-20(29)17-6-7-17/h8-11,14-15,17,19H,6-7,12-13H2,1-5H3,(H,25,29)(H,26,30)/t14-,15+,19?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 146529456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).