(3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C20H25ClN2O4 — CID 7652027

IUPAC(3-chlorophenyl)methyl 2-[(5S,9S)-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)OCc1cccc(Cl)c1)C2=O
InChIInChI=1S/C20H25ClN2O4/c1-13-8-19(2,3)12-20(9-13)17(25)23(18(26)22-20)10-16(24)27-11-14-5-4-6-15(21)7-14/h4-7,13H,8-12H2,1-3H3,(H,22,26)/t13-,20-/m0/s1
InChIKeyFVJQHMADVJCWMD-RBZFPXEDSA-N
MW392.88 g/mol
LogP3.52
Rot. Bonds4

About (3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

(3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7652027) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID7652027
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name(3-chlorophenyl)methyl 2-[(5S,9S)-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)OCc1cccc(Cl)c1)C2=O
InChIInChI=1S/C20H25ClN2O4/c1-13-8-19(2,3)12-20(9-13)17(25)23(18(26)22-20)10-16(24)27-11-14-5-4-6-15(21)7-14/h4-7,13H,8-12H2,1-3H3,(H,22,26)/t13-,20-/m0/s1
InChIKeyFVJQHMADVJCWMD-RBZFPXEDSA-N
XLogP3.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46663950
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
(2-chloroquinolin-3-yl)methyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 39811693
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55383830
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
(4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 41153495
(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469890
cyclohexylmethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 29458864
methyl 3-phenyl-2-[[2-[2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]amino]propanoate
CID 46607997
[2-(4-ethylphenyl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651777
2-ethoxyethyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266650

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of (3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7652027) is (3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for (3-chlorophenyl)methyl 2-[(5S,9S)-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)OCc1cccc(Cl)c1)C2=O.
What is the InChIKey of (3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is FVJQHMADVJCWMD-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-13-8-19(2,3)12-20(9-13)17(25)23(18(26)22-20)10-16(24)27-11-14-5-4-6-15(21)7-14/h4-7,13H,8-12H2,1-3H3,(H,22,26)/t13-,20-/m0/s1.
What are the key properties of (3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
(3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 392.88 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7652027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).