(4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

C17H19Cl2NO4 — CID 1267467

IUPAC(4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
SMILESCC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2NO4/c1-16(2)9-17(5-6-23-16)11(8-14(21)24-17)15(22)20-10-3-4-12(18)13(19)7-10/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,20,22)/t11-,17-/m0/s1
InChIKeyNOZRZTYSEBUEFS-GTNSWQLSSA-N
MW372.25 g/mol
LogP3.82
Rot. Bonds2

About (4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

(4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide (PubChem CID 1267467) has the molecular formula C17H19Cl2NO4 and a molecular weight of 372.25 g/mol. Its IUPAC name is (4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name(4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
PubChem CID1267467
Molecular FormulaC17H19Cl2NO4
Molecular Weight372.25 g/mol
Exact Mass371.07
IUPAC Name(4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
SMILESCC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2NO4/c1-16(2)9-17(5-6-23-16)11(8-14(21)24-17)15(22)20-10-3-4-12(18)13(19)7-10/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,20,22)/t11-,17-/m0/s1
InChIKeyNOZRZTYSEBUEFS-GTNSWQLSSA-N
XLogP3.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The IUPAC name of (4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide (CID 1267467) is (4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for (4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for (4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide is CC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The InChIKey is NOZRZTYSEBUEFS-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H19Cl2NO4/c1-16(2)9-17(5-6-23-16)11(8-14(21)24-17)15(22)20-10-3-4-12(18)13(19)7-10/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,20,22)/t11-,17-/m0/s1.
What are the key properties of (4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
(4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide has a molecular weight of 372.25 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-(3,4-dichlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 1267467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).