(4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C20H25N3O7 — CID 55340595

IUPAC(4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCOc1ccc(OC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O7/c1-12-8-19(2,3)11-20(9-12)17(25)22(18(26)21-20)10-16(24)30-15-6-5-13(29-4)7-14(15)23(27)28/h5-7,12H,8-11H2,1-4H3,(H,21,26)
InChIKeyKUUKUXXMZUGXTH-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.65
Rot. Bonds5

About (4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

(4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 55340595) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID55340595
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name(4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCOc1ccc(OC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O7/c1-12-8-19(2,3)11-20(9-12)17(25)22(18(26)21-20)10-16(24)30-15-6-5-13(29-4)7-14(15)23(27)28/h5-7,12H,8-11H2,1-4H3,(H,21,26)
InChIKeyKUUKUXXMZUGXTH-UHFFFAOYSA-N
XLogP2.65
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl) 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55340769
N-(2,4-dimethoxyphenyl)-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2579563
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
N-(2-methoxy-5-methylphenyl)-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2579596
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
3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46532817
N-(3-chloro-4-methoxyphenyl)-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7934827
(5R,9R)-3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51673238
N-methoxy-N-methyl-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 43010885
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
3-[2-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55464839
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 24524058

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 55340595) is (4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is COc1ccc(OC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is KUUKUXXMZUGXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7/c1-12-8-19(2,3)11-20(9-12)17(25)22(18(26)21-20)10-16(24)30-15-6-5-13(29-4)7-14(15)23(27)28/h5-7,12H,8-11H2,1-4H3,(H,21,26).
What are the key properties of (4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
(4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 419.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 55340595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).