[(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate

C11H20N2O4 — CID 122533665

IUPAC[(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
SMILESCCC(C)=NOC(=O)NCOC(=O)C(C)CC
InChIInChI=1S/C11H20N2O4/c1-5-8(3)10(14)16-7-12-11(15)17-13-9(4)6-2/h8H,5-7H2,1-4H3,(H,12,15)
InChIKeyHAWLLGMJJCZPFN-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.05
Rot. Bonds6

About [(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate

[(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate (PubChem CID 122533665) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
PubChem CID122533665
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name[(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
SMILESCCC(C)=NOC(=O)NCOC(=O)C(C)CC
InChIInChI=1S/C11H20N2O4/c1-5-8(3)10(14)16-7-12-11(15)17-13-9(4)6-2/h8H,5-7H2,1-4H3,(H,12,15)
InChIKeyHAWLLGMJJCZPFN-UHFFFAOYSA-N
XLogP2.05
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.05
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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Related Compounds

[(pentan-3-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
CID 122533664
acetamidomethyl 2-methylbutanoate
CID 134215885
(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate
CID 153406535
(butan-2-ylideneamino) carbamate
CID 54343836
2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl prop-2-enoate
CID 87421458
3-oxobutan-2-yl 2-methylbutanoate
CID 59653814
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
(butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
CID 53421642
[(E)-butan-2-ylideneamino] carbonochloridate
CID 11051834
2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate
CID 145353862
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
ethane;ethyl 2-methylbutanoate
CID 144747106

Frequently Asked Questions

What is the IUPAC name of [(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate?
The IUPAC name of [(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate (CID 122533665) is [(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate.
What is the SMILES notation for [(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate?
The canonical SMILES for [(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate is CCC(C)=NOC(=O)NCOC(=O)C(C)CC.
What is the InChIKey of [(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate?
The InChIKey is HAWLLGMJJCZPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-5-8(3)10(14)16-7-12-11(15)17-13-9(4)6-2/h8H,5-7H2,1-4H3,(H,12,15).
What are the key properties of [(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate?
[(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate has a molecular weight of 244.29 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate is sourced from PubChem (CID 122533665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).