benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate

C23H27FN6O3 — CID 137208723

IUPACbenzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESNC(=O)C(=C/N[C@@H]1CCN(C(=O)OCc2ccccc2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C23H27FN6O3/c24-16-6-8-17(9-7-16)29-21(26)18(22(27)31)12-28-20-10-11-30(13-19(20)25)23(32)33-14-15-4-2-1-3-5-15/h1-9,12,19-20,28H,10-11,13-14,25H2,(H2,26,29)(H2,27,31)/b18-12+/t19-,20-/m1/s1
InChIKeyVKDGVVTXSLFTTN-WJZSJHQNSA-N
MW454.51 g/mol
LogP1.51
Rot. Bonds7

About benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate

benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 137208723) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID137208723
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Namebenzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESNC(=O)C(=C/N[C@@H]1CCN(C(=O)OCc2ccccc2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C23H27FN6O3/c24-16-6-8-17(9-7-16)29-21(26)18(22(27)31)12-28-20-10-11-30(13-19(20)25)23(32)33-14-15-4-2-1-3-5-15/h1-9,12,19-20,28H,10-11,13-14,25H2,(H2,26,29)(H2,27,31)/b18-12+/t19-,20-/m1/s1
InChIKeyVKDGVVTXSLFTTN-WJZSJHQNSA-N
XLogP1.51
TPSA149.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.51
H-Bond Donors ≤ 54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (CID 137208723) is benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate is NC(=O)C(=C/N[C@@H]1CCN(C(=O)OCc2ccccc2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is VKDGVVTXSLFTTN-WJZSJHQNSA-N. The full InChI is InChI=1S/C23H27FN6O3/c24-16-6-8-17(9-7-16)29-21(26)18(22(27)31)12-28-20-10-11-30(13-19(20)25)23(32)33-14-15-4-2-1-3-5-15/h1-9,12,19-20,28H,10-11,13-14,25H2,(H2,26,29)(H2,27,31)/b18-12+/t19-,20-/m1/s1.
What are the key properties of benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137208723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).