ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride

C8H16Cl3NO2 — CID 167527614

IUPACethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride
SMILESCCOC(=O)[C@@](C)(N)CCC(Cl)Cl.Cl
InChIInChI=1S/C8H15Cl2NO2.ClH/c1-3-13-7(12)8(2,11)5-4-6(9)10;/h6H,3-5,11H2,1-2H3;1H/t8-;/m0./s1
InChIKeyLJVYVRMTVDSLEJ-QRPNPIFTSA-N
MW264.58 g/mol
LogP2.27
Rot. Bonds5

About ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride

ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride (PubChem CID 167527614) has the molecular formula C8H16Cl3NO2 and a molecular weight of 264.58 g/mol. Its IUPAC name is ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride
PubChem CID167527614
Molecular FormulaC8H16Cl3NO2
Molecular Weight264.58 g/mol
Exact Mass263.02
IUPAC Nameethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride
SMILESCCOC(=O)[C@@](C)(N)CCC(Cl)Cl.Cl
InChIInChI=1S/C8H15Cl2NO2.ClH/c1-3-13-7(12)8(2,11)5-4-6(9)10;/h6H,3-5,11H2,1-2H3;1H/t8-;/m0./s1
InChIKeyLJVYVRMTVDSLEJ-QRPNPIFTSA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.58
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756311
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
CID 45082477
ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate
CID 107756236
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-amino-2-methyl-4-propan-2-ylsulfanylpentanoate
CID 64712073
ethyl 2-amino-5-(2-ethylbutoxy)-2-methylpentanoate
CID 114208531
ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate
CID 63855424
ethyl 2-amino-5-(3,3-dimethylbutoxy)-2-methylpentanoate
CID 66225205

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride (CID 167527614) is ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride is CCOC(=O)[C@@](C)(N)CCC(Cl)Cl.Cl.
What is the InChIKey of ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride?
The InChIKey is LJVYVRMTVDSLEJ-QRPNPIFTSA-N. The full InChI is InChI=1S/C8H15Cl2NO2.ClH/c1-3-13-7(12)8(2,11)5-4-6(9)10;/h6H,3-5,11H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride?
ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride has a molecular weight of 264.58 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride is sourced from PubChem (CID 167527614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).