(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate

C20H31NO5 — CID 144554427

IUPAC(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate
SMILESCOC1C2CC(C3COC(=O)C32)C1OC(=O)C1(CC(C)(C)C)NC1(C)C
InChIInChI=1S/C20H31NO5/c1-18(2,3)9-20(19(4,5)21-20)17(23)26-15-10-7-11(14(15)24-6)13-12(10)8-25-16(13)22/h10-15,21H,7-9H2,1-6H3
InChIKeySSRDNKXGFVLHCU-UHFFFAOYSA-N
MW365.47 g/mol
LogP1.91
Rot. Bonds4

About (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate

(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate (PubChem CID 144554427) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate.

Molecular Properties

Compound Name(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate
PubChem CID144554427
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate
SMILESCOC1C2CC(C3COC(=O)C32)C1OC(=O)C1(CC(C)(C)C)NC1(C)C
InChIInChI=1S/C20H31NO5/c1-18(2,3)9-20(19(4,5)21-20)17(23)26-15-10-7-11(14(15)24-6)13-12(10)8-25-16(13)22/h10-15,21H,7-9H2,1-6H3
InChIKeySSRDNKXGFVLHCU-UHFFFAOYSA-N
XLogP1.91
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8,9-dimethoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 58868408
[2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate
CID 144692153
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888766
(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888779
6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
CID 20632538
9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid
CID 158120193
(9-ethoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
CID 159781682
(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
CID 159028024
(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
CID 159726736
(9-ethoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-ethoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;methane;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
CID 163891429
(9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 22168866
8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 22034559

Frequently Asked Questions

What is the IUPAC name of (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate?
The IUPAC name of (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate (CID 144554427) is (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate.
What is the SMILES notation for (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate?
The canonical SMILES for (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate is COC1C2CC(C3COC(=O)C32)C1OC(=O)C1(CC(C)(C)C)NC1(C)C.
What is the InChIKey of (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate?
The InChIKey is SSRDNKXGFVLHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-18(2,3)9-20(19(4,5)21-20)17(23)26-15-10-7-11(14(15)24-6)13-12(10)8-25-16(13)22/h10-15,21H,7-9H2,1-6H3.
What are the key properties of (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate?
(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate is sourced from PubChem (CID 144554427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).