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

C21H29FN6O4 — CID 137208722

IUPACoxan-4-yl (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)OC2CCOCC2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C21H29FN6O4/c22-13-1-3-14(4-2-13)27-19(24)16(20(25)29)11-26-18-5-8-28(12-17(18)23)21(30)32-15-6-9-31-10-7-15/h1-4,11,15,17-18,26H,5-10,12,23H2,(H2,24,27)(H2,25,29)/b16-11+/t17-,18-/m1/s1
InChIKeyZZEATKJESXLNDH-NCSNTAPHSA-N
MW448.50 g/mol
LogP0.49
Rot. Bonds6

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

oxan-4-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 137208722) has the molecular formula C21H29FN6O4 and a molecular weight of 448.50 g/mol. Its IUPAC name is oxan-4-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID137208722
Molecular FormulaC21H29FN6O4
Molecular Weight448.50 g/mol
Exact Mass448.22
IUPAC Nameoxan-4-yl (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)OC2CCOCC2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C21H29FN6O4/c22-13-1-3-14(4-2-13)27-19(24)16(20(25)29)11-26-18-5-8-28(12-17(18)23)21(30)32-15-6-9-31-10-7-15/h1-4,11,15,17-18,26H,5-10,12,23H2,(H2,24,27)(H2,25,29)/b16-11+/t17-,18-/m1/s1
InChIKeyZZEATKJESXLNDH-NCSNTAPHSA-N
XLogP0.49
TPSA158.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 oxan-4-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of oxan-4-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (CID 137208722) is oxan-4-yl (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 oxan-4-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for oxan-4-yl (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)OC2CCOCC2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of oxan-4-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is ZZEATKJESXLNDH-NCSNTAPHSA-N. The full InChI is InChI=1S/C21H29FN6O4/c22-13-1-3-14(4-2-13)27-19(24)16(20(25)29)11-26-18-5-8-28(12-17(18)23)21(30)32-15-6-9-31-10-7-15/h1-4,11,15,17-18,26H,5-10,12,23H2,(H2,24,27)(H2,25,29)/b16-11+/t17-,18-/m1/s1.
What are the key properties of oxan-4-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
oxan-4-yl (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 448.50 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (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 137208722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).