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

C20H27FN6O4 — CID 137208706

IUPACoxolan-3-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)OC2CCOC2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C20H27FN6O4/c21-12-1-3-13(4-2-12)26-18(23)15(19(24)28)9-25-17-5-7-27(10-16(17)22)20(29)31-14-6-8-30-11-14/h1-4,9,14,16-17,25H,5-8,10-11,22H2,(H2,23,26)(H2,24,28)/b15-9+/t14?,16-,17-/m1/s1
InChIKeyIEGMALUBZVMNQH-KIXWZYPESA-N
MW434.47 g/mol
LogP0.10
Rot. Bonds6

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

oxolan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 137208706) has the molecular formula C20H27FN6O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is oxolan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameoxolan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID137208706
Molecular FormulaC20H27FN6O4
Molecular Weight434.47 g/mol
Exact Mass434.21
IUPAC Nameoxolan-3-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)OC2CCOC2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C20H27FN6O4/c21-12-1-3-13(4-2-12)26-18(23)15(19(24)28)9-25-17-5-7-27(10-16(17)22)20(29)31-14-6-8-30-11-14/h1-4,9,14,16-17,25H,5-8,10-11,22H2,(H2,23,26)(H2,24,28)/b15-9+/t14?,16-,17-/m1/s1
InChIKeyIEGMALUBZVMNQH-KIXWZYPESA-N
XLogP0.10
TPSA158.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 50.10
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 oxolan-3-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 oxolan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (CID 137208706) is oxolan-3-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 oxolan-3-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 oxolan-3-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)OC2CCOC2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of oxolan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is IEGMALUBZVMNQH-KIXWZYPESA-N. The full InChI is InChI=1S/C20H27FN6O4/c21-12-1-3-13(4-2-12)26-18(23)15(19(24)28)9-25-17-5-7-27(10-16(17)22)20(29)31-14-6-8-30-11-14/h1-4,9,14,16-17,25H,5-8,10-11,22H2,(H2,23,26)(H2,24,28)/b15-9+/t14?,16-,17-/m1/s1.
What are the key properties of oxolan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
oxolan-3-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 434.47 g/mol, XLogP of 0.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-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 137208706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).