2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C21H27ClN2O5 — CID 7651672

IUPAC2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCCOc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C21H27ClN2O5/c1-14-10-20(2,3)13-21(11-14)18(26)24(19(27)23-21)12-17(25)29-9-8-28-16-6-4-15(22)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,23,27)/t14-,21-/m1/s1
InChIKeyIOXHXOOUHXSJTM-SPLOXXLWSA-N
MW422.91 g/mol
LogP3.40
Rot. Bonds6

About 2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7651672) has the molecular formula C21H27ClN2O5 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID7651672
Molecular FormulaC21H27ClN2O5
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Name2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCCOc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C21H27ClN2O5/c1-14-10-20(2,3)13-21(11-14)18(26)24(19(27)23-21)12-17(25)29-9-8-28-16-6-4-15(22)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,23,27)/t14-,21-/m1/s1
InChIKeyIOXHXOOUHXSJTM-SPLOXXLWSA-N
XLogP3.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenoxy)ethyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651688
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 24524058
2-(3-methylphenoxy)ethyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651677
2-ethoxyethyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266650
2-ethoxyethyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 119032165
2-ethoxyethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266651
(3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652027
(2-chloro-6-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652037
2-(4-chlorophenoxy)ethyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793385
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 46543943
cyclohexylmethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 29458864
2-(4-chlorophenoxy)ethyl 2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7709567

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7651672) is 2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCCOc1ccc(Cl)cc1)C2=O.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is IOXHXOOUHXSJTM-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H27ClN2O5/c1-14-10-20(2,3)13-21(11-14)18(26)24(19(27)23-21)12-17(25)29-9-8-28-16-6-4-15(22)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,23,27)/t14-,21-/m1/s1.
What are the key properties of 2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 422.91 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7651672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).