methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate

C8H15Cl2NO2 — CID 12003943

IUPACmethyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate
SMILESCN[C@@H](C[C@H](C)C(Cl)Cl)C(=O)OC
InChIInChI=1S/C8H15Cl2NO2/c1-5(7(9)10)4-6(11-2)8(12)13-3/h5-7,11H,4H2,1-3H3/t5-,6-/m0/s1
InChIKeyPQINMHDJDGNBPT-WDSKDSINSA-N
MW228.12 g/mol
LogP1.58
Rot. Bonds5

About methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate

methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate (PubChem CID 12003943) has the molecular formula C8H15Cl2NO2 and a molecular weight of 228.12 g/mol. Its IUPAC name is methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate
PubChem CID12003943
Molecular FormulaC8H15Cl2NO2
Molecular Weight228.12 g/mol
Exact Mass227.05
IUPAC Namemethyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate
SMILESCN[C@@H](C[C@H](C)C(Cl)Cl)C(=O)OC
InChIInChI=1S/C8H15Cl2NO2/c1-5(7(9)10)4-6(11-2)8(12)13-3/h5-7,11H,4H2,1-3H3/t5-,6-/m0/s1
InChIKeyPQINMHDJDGNBPT-WDSKDSINSA-N
XLogP1.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate?
The IUPAC name of methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate (CID 12003943) is methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate?
The canonical SMILES for methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate is CN[C@@H](C[C@H](C)C(Cl)Cl)C(=O)OC.
What is the InChIKey of methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate?
The InChIKey is PQINMHDJDGNBPT-WDSKDSINSA-N. The full InChI is InChI=1S/C8H15Cl2NO2/c1-5(7(9)10)4-6(11-2)8(12)13-3/h5-7,11H,4H2,1-3H3/t5-,6-/m0/s1.
What are the key properties of methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate?
methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate has a molecular weight of 228.12 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 12003943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).