methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate

C10H16N2O4 — CID 90367520

IUPACmethyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate
SMILESCOC(=O)/C(C(N)=O)=C1\CCO[C@H](C)CN1
InChIInChI=1S/C10H16N2O4/c1-6-5-12-7(3-4-16-6)8(9(11)13)10(14)15-2/h6,12H,3-5H2,1-2H3,(H2,11,13)/b8-7+/t6-/m1/s1
InChIKeyFPAMNRMUPNFKIM-UCTBAKFRSA-N
MW228.25 g/mol
LogP-0.70
Rot. Bonds2

About methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate

methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate (PubChem CID 90367520) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate
PubChem CID90367520
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Namemethyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate
SMILESCOC(=O)/C(C(N)=O)=C1\CCO[C@H](C)CN1
InChIInChI=1S/C10H16N2O4/c1-6-5-12-7(3-4-16-6)8(9(11)13)10(14)15-2/h6,12H,3-5H2,1-2H3,(H2,11,13)/b8-7+/t6-/m1/s1
InChIKeyFPAMNRMUPNFKIM-UCTBAKFRSA-N
XLogP-0.70
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate?
The IUPAC name of methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate (CID 90367520) is methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate.
What is the SMILES notation for methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate?
The canonical SMILES for methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate is COC(=O)/C(C(N)=O)=C1\CCO[C@H](C)CN1.
What is the InChIKey of methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate?
The InChIKey is FPAMNRMUPNFKIM-UCTBAKFRSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-6-5-12-7(3-4-16-6)8(9(11)13)10(14)15-2/h6,12H,3-5H2,1-2H3,(H2,11,13)/b8-7+/t6-/m1/s1.
What are the key properties of methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate?
methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate has a molecular weight of 228.25 g/mol, XLogP of -0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-amino-2-[(2R)-2-methyl-1,4-oxazepan-5-ylidene]-3-oxopropanoate is sourced from PubChem (CID 90367520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).