ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate

C14H17Cl4NO2 — CID 105349620

IUPACethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate
SMILESCCOC(=O)CC(C)CC(N)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H17Cl4NO2/c1-3-21-11(20)5-7(2)4-10(19)12-8(15)6-9(16)13(17)14(12)18/h6-7,10H,3-5,19H2,1-2H3
InChIKeyPWWJATGPGBCZTJ-UHFFFAOYSA-N
MW373.11 g/mol
LogP5.28
Rot. Bonds6

About ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate

ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate (PubChem CID 105349620) has the molecular formula C14H17Cl4NO2 and a molecular weight of 373.11 g/mol. Its IUPAC name is ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate
PubChem CID105349620
Molecular FormulaC14H17Cl4NO2
Molecular Weight373.11 g/mol
Exact Mass371.00
IUPAC Nameethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate
SMILESCCOC(=O)CC(C)CC(N)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H17Cl4NO2/c1-3-21-11(20)5-7(2)4-10(19)12-8(15)6-9(16)13(17)14(12)18/h6-7,10H,3-5,19H2,1-2H3
InChIKeyPWWJATGPGBCZTJ-UHFFFAOYSA-N
XLogP5.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.11
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414
ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
CID 171233538
ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate
CID 62935187
ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate
CID 80535552
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
ethyl 5-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylpentanoate
CID 104546100
ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride
CID 171204952
ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate
CID 62942372
ethyl 5-amino-5-(3-fluoro-4-methoxyphenyl)-3-methylpentanoate
CID 62941655
ethyl 3-(2,6-dichlorophenyl)butanoate
CID 145081083
ethyl (3R)-3-methylpentanoate
CID 7567160
methyl 5-amino-5-(3-chloro-4-methoxyphenyl)-3-methylpentanoate
CID 62941825

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate?
The IUPAC name of ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate (CID 105349620) is ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate.
What is the SMILES notation for ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate?
The canonical SMILES for ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate is CCOC(=O)CC(C)CC(N)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate?
The InChIKey is PWWJATGPGBCZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl4NO2/c1-3-21-11(20)5-7(2)4-10(19)12-8(15)6-9(16)13(17)14(12)18/h6-7,10H,3-5,19H2,1-2H3.
What are the key properties of ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate?
ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate has a molecular weight of 373.11 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate is sourced from PubChem (CID 105349620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).