dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate

C10H15NO4 — CID 59879625

IUPACdimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate
SMILES[C-]#[N+]C[C@@H](C[C@H](C)C(=O)OC)C(=O)OC
InChIInChI=1S/C10H15NO4/c1-7(9(12)14-3)5-8(6-11-2)10(13)15-4/h7-8H,5-6H2,1,3-4H3/t7-,8+/m0/s1
InChIKeyGXKGLXJTZOTQFR-JGVFFNPUSA-N
MW213.23 g/mol
LogP0.89
Rot. Bonds5

About dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate

dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate (PubChem CID 59879625) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate.

Molecular Properties

Compound Namedimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate
PubChem CID59879625
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namedimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate
SMILES[C-]#[N+]C[C@@H](C[C@H](C)C(=O)OC)C(=O)OC
InChIInChI=1S/C10H15NO4/c1-7(9(12)14-3)5-8(6-11-2)10(13)15-4/h7-8H,5-6H2,1,3-4H3/t7-,8+/m0/s1
InChIKeyGXKGLXJTZOTQFR-JGVFFNPUSA-N
XLogP0.89
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 123400518
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
CID 58391087
CID 58391087
(2S,4R)-2-amino-4-(3-methoxy-2-methyl-3-oxopropyl)pentanedioic acid
CID 135735782
methyl 4-amino-2-methyl-4-phosphanylbutanoate
CID 134574134
1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 22892400
methyl 2-methyl-4-(propan-2-ylamino)pentanoate
CID 104646065
methyl 6-hydroxy-2,4-dimethylheptanoate
CID 85176475
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium
CID 51704146
methyl 2-methyl-4-(2-methylpropylamino)pentanoate
CID 104645979

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate?
The IUPAC name of dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate (CID 59879625) is dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate.
What is the SMILES notation for dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate?
The canonical SMILES for dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate is [C-]#[N+]C[C@@H](C[C@H](C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate?
The InChIKey is GXKGLXJTZOTQFR-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H15NO4/c1-7(9(12)14-3)5-8(6-11-2)10(13)15-4/h7-8H,5-6H2,1,3-4H3/t7-,8+/m0/s1.
What are the key properties of dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate?
dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate has a molecular weight of 213.23 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate is sourced from PubChem (CID 59879625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).