methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate

C9H16BrNO2 — CID 166847030

IUPACmethyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate
SMILES[H]/N=C/C(C)(C(C)C(=O)OC)[C@@H](C)Br
InChIInChI=1S/C9H16BrNO2/c1-6(8(12)13-4)9(3,5-11)7(2)10/h5-7,11H,1-4H3/b11-5+/t6?,7-,9?/m1/s1
InChIKeyFSADABLWWVLHKW-LCMYKPIVSA-N
MW250.14 g/mol
LogP2.23
Rot. Bonds4

About methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate

methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate (PubChem CID 166847030) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate
PubChem CID166847030
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Namemethyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate
SMILES[H]/N=C/C(C)(C(C)C(=O)OC)[C@@H](C)Br
InChIInChI=1S/C9H16BrNO2/c1-6(8(12)13-4)9(3,5-11)7(2)10/h5-7,11H,1-4H3/b11-5+/t6?,7-,9?/m1/s1
InChIKeyFSADABLWWVLHKW-LCMYKPIVSA-N
XLogP2.23
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,3,3-trimethyl-4-oxobutanoate
CID 13268643
methyl 3,3,3-trihydroxy-2-methylpropanoate
CID 174825227
methyl 2-methanimidoylsulfanyl-3-oxobutanoate;hydrochloride
CID 17138979
methyl 3-hydroxy-2,3,5-trimethylhexanoate
CID 62393814
methyl 2,3,3-trimethylhex-4-ynoate
CID 58025224
methyl (2S)-2-methanimidoylbutanoate
CID 174333241
methyl 2-methoxypropanoate;hydrochloride
CID 174449160
methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 86048899
methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate
CID 131854470
methyl (3R)-2-amino-3-methoxybutanoate
CID 87094409
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate?
The IUPAC name of methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate (CID 166847030) is methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate.
What is the SMILES notation for methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate?
The canonical SMILES for methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate is [H]/N=C/C(C)(C(C)C(=O)OC)[C@@H](C)Br.
What is the InChIKey of methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate?
The InChIKey is FSADABLWWVLHKW-LCMYKPIVSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-6(8(12)13-4)9(3,5-11)7(2)10/h5-7,11H,1-4H3/b11-5+/t6?,7-,9?/m1/s1.
What are the key properties of methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate?
methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate has a molecular weight of 250.14 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate is sourced from PubChem (CID 166847030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).