[(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate

C12H22N2O4 — CID 122533664

IUPAC[(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
SMILESCCC(CC)=NOC(=O)NCOC(=O)C(C)CC
InChIInChI=1S/C12H22N2O4/c1-5-9(4)11(15)17-8-13-12(16)18-14-10(6-2)7-3/h9H,5-8H2,1-4H3,(H,13,16)
InChIKeyCHEVMOWBAJAYDP-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.44
Rot. Bonds7

About [(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate

[(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate (PubChem CID 122533664) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is [(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
PubChem CID122533664
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name[(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
SMILESCCC(CC)=NOC(=O)NCOC(=O)C(C)CC
InChIInChI=1S/C12H22N2O4/c1-5-9(4)11(15)17-8-13-12(16)18-14-10(6-2)7-3/h9H,5-8H2,1-4H3,(H,13,16)
InChIKeyCHEVMOWBAJAYDP-UHFFFAOYSA-N
XLogP2.44
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate?
The IUPAC name of [(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate (CID 122533664) is [(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate.
What is the SMILES notation for [(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate?
The canonical SMILES for [(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate is CCC(CC)=NOC(=O)NCOC(=O)C(C)CC.
What is the InChIKey of [(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate?
The InChIKey is CHEVMOWBAJAYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-5-9(4)11(15)17-8-13-12(16)18-14-10(6-2)7-3/h9H,5-8H2,1-4H3,(H,13,16).
What are the key properties of [(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate?
[(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate has a molecular weight of 258.32 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate is sourced from PubChem (CID 122533664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).