[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C14H13Cl2NO5 — CID 7825484

IUPAC[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@H](OC(=O)C1=COCCO1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H13Cl2NO5/c1-8(22-14(19)12-7-20-2-3-21-12)13(18)17-11-5-9(15)4-10(16)6-11/h4-8H,2-3H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyMSFCNYOTOOLXBO-QMMMGPOBSA-N
MW346.17 g/mol
LogP2.75
Rot. Bonds4

About [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7825484) has the molecular formula C14H13Cl2NO5 and a molecular weight of 346.17 g/mol. Its IUPAC name is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7825484
Molecular FormulaC14H13Cl2NO5
Molecular Weight346.17 g/mol
Exact Mass345.02
IUPAC Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@H](OC(=O)C1=COCCO1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H13Cl2NO5/c1-8(22-14(19)12-7-20-2-3-21-12)13(18)17-11-5-9(15)4-10(16)6-11/h4-8H,2-3H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyMSFCNYOTOOLXBO-QMMMGPOBSA-N
XLogP2.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

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Related Compounds

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825485
[(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2631249
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395559
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2649093
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2649921
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 42901224
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395546
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7376519
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2664612
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 22108903
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate
CID 23996367
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7194856

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7825484) is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is C[C@H](OC(=O)C1=COCCO1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is MSFCNYOTOOLXBO-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13Cl2NO5/c1-8(22-14(19)12-7-20-2-3-21-12)13(18)17-11-5-9(15)4-10(16)6-11/h4-8H,2-3H2,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 346.17 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7825484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).