ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate

C11H21N3O2 — CID 135975983

IUPACethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(C)[C@@H](NC)C(C)C
InChIInChI=1S/C11H21N3O2/c1-6-16-11(15)10(14-12)8(4)9(13-5)7(2)3/h7-9,13H,6H2,1-5H3/t8?,9-/m0/s1
InChIKeyQCIUUSOQQJKQGC-GKAPJAKFSA-N
MW227.31 g/mol
LogP1.10
Rot. Bonds6

About ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate

ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate (PubChem CID 135975983) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate.

Molecular Properties

Compound Nameethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate
PubChem CID135975983
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Nameethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(C)[C@@H](NC)C(C)C
InChIInChI=1S/C11H21N3O2/c1-6-16-11(15)10(14-12)8(4)9(13-5)7(2)3/h7-9,13H,6H2,1-5H3/t8?,9-/m0/s1
InChIKeyQCIUUSOQQJKQGC-GKAPJAKFSA-N
XLogP1.10
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-amino-5-methyl-2-methyliminohexanoate
CID 90906921
Ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate
CID 123286649

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate?
The IUPAC name of ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate (CID 135975983) is ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate.
What is the SMILES notation for ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate?
The canonical SMILES for ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate is CCOC(=O)C(=[N+]=[N-])C(C)[C@@H](NC)C(C)C.
What is the InChIKey of ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate?
The InChIKey is QCIUUSOQQJKQGC-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-6-16-11(15)10(14-12)8(4)9(13-5)7(2)3/h7-9,13H,6H2,1-5H3/t8?,9-/m0/s1.
What are the key properties of ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate?
ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate has a molecular weight of 227.31 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate is sourced from PubChem (CID 135975983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).