tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate

C24H35FN4O4 — CID 146529648

IUPACtert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(CC(=O)O/N=C(/N)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C24H35FN4O4/c1-15-14-29(23(31)32-24(3,4)5)16(2)13-28(15)20(17-8-10-19(25)11-9-17)12-21(30)33-27-22(26)18-6-7-18/h8-11,15-16,18,20H,6-7,12-14H2,1-5H3,(H2,26,27)/t15-,16+,20?/m1/s1
InChIKeySGDGFZOIXYKKPI-BUWRGNEYSA-N
MW462.57 g/mol
LogP3.81
Rot. Bonds6

About tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 146529648) has the molecular formula C24H35FN4O4 and a molecular weight of 462.57 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID146529648
Molecular FormulaC24H35FN4O4
Molecular Weight462.57 g/mol
Exact Mass462.26
IUPAC Nametert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(CC(=O)O/N=C(/N)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C24H35FN4O4/c1-15-14-29(23(31)32-24(3,4)5)16(2)13-28(15)20(17-8-10-19(25)11-9-17)12-21(30)33-27-22(26)18-6-7-18/h8-11,15-16,18,20H,6-7,12-14H2,1-5H3,(H2,26,27)/t15-,16+,20?/m1/s1
InChIKeySGDGFZOIXYKKPI-BUWRGNEYSA-N
XLogP3.81
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate (CID 146529648) is tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(CC(=O)O/N=C(/N)C1CC1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is SGDGFZOIXYKKPI-BUWRGNEYSA-N. The full InChI is InChI=1S/C24H35FN4O4/c1-15-14-29(23(31)32-24(3,4)5)16(2)13-28(15)20(17-8-10-19(25)11-9-17)12-21(30)33-27-22(26)18-6-7-18/h8-11,15-16,18,20H,6-7,12-14H2,1-5H3,(H2,26,27)/t15-,16+,20?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-[3-[(E)-[amino(cyclopropyl)methylidene]amino]oxy-1-(4-fluorophenyl)-3-oxopropyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 146529648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).