[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C16H17Cl2NO5 — CID 2664612

IUPAC[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@@H](OC(=O)C1=COCCO1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO5/c1-9(12-4-3-11(17)7-13(12)18)19-15(20)10(2)24-16(21)14-8-22-5-6-23-14/h3-4,7-10H,5-6H2,1-2H3,(H,19,20)/t9-,10-/m1/s1
InChIKeyJJJUSQALETZQLL-NXEZZACHSA-N
MW374.22 g/mol
LogP2.99
Rot. Bonds5

About [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2664612) has the molecular formula C16H17Cl2NO5 and a molecular weight of 374.22 g/mol. Its IUPAC name is [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2664612
Molecular FormulaC16H17Cl2NO5
Molecular Weight374.22 g/mol
Exact Mass373.05
IUPAC Name[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@@H](OC(=O)C1=COCCO1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO5/c1-9(12-4-3-11(17)7-13(12)18)19-15(20)10(2)24-16(21)14-8-22-5-6-23-14/h3-4,7-10H,5-6H2,1-2H3,(H,19,20)/t9-,10-/m1/s1
InChIKeyJJJUSQALETZQLL-NXEZZACHSA-N
XLogP2.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825484
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825485
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2649093
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454967
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715044
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669902
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 7648647
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760066
cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778229

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2664612) is [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is C[C@@H](OC(=O)C1=COCCO1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is JJJUSQALETZQLL-NXEZZACHSA-N. The full InChI is InChI=1S/C16H17Cl2NO5/c1-9(12-4-3-11(17)7-13(12)18)19-15(20)10(2)24-16(21)14-8-22-5-6-23-14/h3-4,7-10H,5-6H2,1-2H3,(H,19,20)/t9-,10-/m1/s1.
What are the key properties of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 374.22 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2664612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).