tert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate

C23H34FN5O3 — CID 153384492

IUPACtert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]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)N/N=C(\N)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C23H34FN5O3/c1-14-13-29(22(31)32-23(3,4)5)15(2)12-28(14)19(16-8-10-18(24)11-9-16)21(30)27-26-20(25)17-6-7-17/h8-11,14-15,17,19H,6-7,12-13H2,1-5H3,(H2,25,26)(H,27,30)/t14-,15+,19?/m1/s1
InChIKeyPPXCGKBYMQNFFW-DALSXFDMSA-N
MW447.56 g/mol
LogP2.99
Rot. Bonds5

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

tert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 153384492) has the molecular formula C23H34FN5O3 and a molecular weight of 447.56 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID153384492
Molecular FormulaC23H34FN5O3
Molecular Weight447.56 g/mol
Exact Mass447.26
IUPAC Nametert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]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)N/N=C(\N)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C23H34FN5O3/c1-14-13-29(22(31)32-23(3,4)5)15(2)12-28(14)19(16-8-10-18(24)11-9-16)21(30)27-26-20(25)17-6-7-17/h8-11,14-15,17,19H,6-7,12-13H2,1-5H3,(H2,25,26)(H,27,30)/t14-,15+,19?/m1/s1
InChIKeyPPXCGKBYMQNFFW-DALSXFDMSA-N
XLogP2.99
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146466852
tert-butyl (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
CID 146529456
tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
CID 146529556
tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
CID 146529648
tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
CID 146530541
tert-butyl N-[(2R)-1-[2-[amino-(2,5-difluorophenyl)methylidene]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 148329669
tert-butyl (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
CID 150658317
tert-butyl (2S,5R)-4-[3-(cyclopropanecarbonylamino)-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
CID 153151968
Tert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate
CID 155717704
tert-butyl (2S,5R)-4-[3-[[amino(cyclopropyl)methylidene]amino]-1-(4-fluorophenyl)-2-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
CID 159280218
tert-butyl (2S,5R)-4-[2-[2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
CID 160275408
tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
CID 163883186

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (CID 153384492) is tert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]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)N/N=C(\N)C1CC1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is PPXCGKBYMQNFFW-DALSXFDMSA-N. The full InChI is InChI=1S/C23H34FN5O3/c1-14-13-29(22(31)32-23(3,4)5)15(2)12-28(14)19(16-8-10-18(24)11-9-16)21(30)27-26-20(25)17-6-7-17/h8-11,14-15,17,19H,6-7,12-13H2,1-5H3,(H2,25,26)(H,27,30)/t14-,15+,19?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[2-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 2.99, 5 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-[(2Z)-2-[amino(cyclopropyl)methylidene]hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153384492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).