triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate

C18H23ClO6 — CID 11559746

IUPACtriethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)(C(=O)OCC)[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClO6/c1-5-23-15(20)18(16(21)24-6-2,17(22)25-7-3)12(4)13-8-10-14(19)11-9-13/h8-12H,5-7H2,1-4H3/t12-/m1/s1
InChIKeyUMWWJIDIBXGRRO-GFCCVEGCSA-N
MW370.83 g/mol
LogP3.12
Rot. Bonds8

About triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate

triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate (PubChem CID 11559746) has the molecular formula C18H23ClO6 and a molecular weight of 370.83 g/mol. Its IUPAC name is triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate.

Molecular Properties

Compound Nametriethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
PubChem CID11559746
Molecular FormulaC18H23ClO6
Molecular Weight370.83 g/mol
Exact Mass370.12
IUPAC Nametriethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)(C(=O)OCC)[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClO6/c1-5-23-15(20)18(16(21)24-6-2,17(22)25-7-3)12(4)13-8-10-14(19)11-9-13/h8-12H,5-7H2,1-4H3/t12-/m1/s1
InChIKeyUMWWJIDIBXGRRO-GFCCVEGCSA-N
XLogP3.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
CID 81356588
ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
CID 79299548
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846

Frequently Asked Questions

What is the IUPAC name of triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate?
The IUPAC name of triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate (CID 11559746) is triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate.
What is the SMILES notation for triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate?
The canonical SMILES for triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate is CCOC(=O)C(C(=O)OCC)(C(=O)OCC)[C@H](C)c1ccc(Cl)cc1.
What is the InChIKey of triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate?
The InChIKey is UMWWJIDIBXGRRO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23ClO6/c1-5-23-15(20)18(16(21)24-6-2,17(22)25-7-3)12(4)13-8-10-14(19)11-9-13/h8-12H,5-7H2,1-4H3/t12-/m1/s1.
What are the key properties of triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate?
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate has a molecular weight of 370.83 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate is sourced from PubChem (CID 11559746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).