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

C19H25FN6O4 — CID 137208695

IUPACoxetan-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)OC2COC2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C19H25FN6O4/c20-11-1-3-12(4-2-11)25-17(22)14(18(23)27)7-24-16-5-6-26(8-15(16)21)19(28)30-13-9-29-10-13/h1-4,7,13,15-16,24H,5-6,8-10,21H2,(H2,22,25)(H2,23,27)/b14-7+/t15-,16-/m1/s1
InChIKeySMHRVVCLASWSLO-DJYJQHBUSA-N
MW420.45 g/mol
LogP-0.29
Rot. Bonds6

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

oxetan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 137208695) has the molecular formula C19H25FN6O4 and a molecular weight of 420.45 g/mol. Its IUPAC name is oxetan-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 Nameoxetan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID137208695
Molecular FormulaC19H25FN6O4
Molecular Weight420.45 g/mol
Exact Mass420.19
IUPAC Nameoxetan-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)OC2COC2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C19H25FN6O4/c20-11-1-3-12(4-2-11)25-17(22)14(18(23)27)7-24-16-5-6-26(8-15(16)21)19(28)30-13-9-29-10-13/h1-4,7,13,15-16,24H,5-6,8-10,21H2,(H2,22,25)(H2,23,27)/b14-7+/t15-,16-/m1/s1
InChIKeySMHRVVCLASWSLO-DJYJQHBUSA-N
XLogP-0.29
TPSA158.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 5-0.29
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 oxetan-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 oxetan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (CID 137208695) is oxetan-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 oxetan-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 oxetan-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)OC2COC2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of oxetan-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 SMHRVVCLASWSLO-DJYJQHBUSA-N. The full InChI is InChI=1S/C19H25FN6O4/c20-11-1-3-12(4-2-11)25-17(22)14(18(23)27)7-24-16-5-6-26(8-15(16)21)19(28)30-13-9-29-10-13/h1-4,7,13,15-16,24H,5-6,8-10,21H2,(H2,22,25)(H2,23,27)/b14-7+/t15-,16-/m1/s1.
What are the key properties of oxetan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
oxetan-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 420.45 g/mol, XLogP of -0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-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 137208695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).