[methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate

C21H30N2O9 — CID 170135254

IUPAC[methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate
SMILESCN(OC(=O)OC1/C=C\CC[C@](C)(C(=O)ON(C)C(=O)CCC=O)CC1)C(=O)CCC=O
InChIInChI=1S/C21H30N2O9/c1-21(19(28)31-22(2)17(26)9-6-14-24)12-5-4-8-16(11-13-21)30-20(29)32-23(3)18(27)10-7-15-25/h4,8,14-16H,5-7,9-13H2,1-3H3/b8-4-/t16?,21-/m0/s1
InChIKeyYGGXTRLAPLRSFF-VXRUDNEASA-N
MW454.48 g/mol
LogP1.89
Rot. Bonds8

About [methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate

[methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate (PubChem CID 170135254) has the molecular formula C21H30N2O9 and a molecular weight of 454.48 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate
PubChem CID170135254
Molecular FormulaC21H30N2O9
Molecular Weight454.48 g/mol
Exact Mass454.20
IUPAC Name[methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate
SMILESCN(OC(=O)OC1/C=C\CC[C@](C)(C(=O)ON(C)C(=O)CCC=O)CC1)C(=O)CCC=O
InChIInChI=1S/C21H30N2O9/c1-21(19(28)31-22(2)17(26)9-6-14-24)12-5-4-8-16(11-13-21)30-20(29)32-23(3)18(27)10-7-15-25/h4,8,14-16H,5-7,9-13H2,1-3H3/b8-4-/t16?,21-/m0/s1
InChIKeyYGGXTRLAPLRSFF-VXRUDNEASA-N
XLogP1.89
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate
CID 144870608
methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
CID 159107949
N-hydroperoxy-N-methyl-4-oxobutanamide
CID 172627097
[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
CID 162467867
[(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate
CID 158403169
2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride
CID 163669643
(1S,4Z,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid);(1R,4Z,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid)
CID 167557842
(4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid
CID 159358964
methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate
CID 174263280
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
(4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid
CID 159358960
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794

Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate (CID 170135254) is [methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate is CN(OC(=O)OC1/C=C\CC[C@](C)(C(=O)ON(C)C(=O)CCC=O)CC1)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate?
The InChIKey is YGGXTRLAPLRSFF-VXRUDNEASA-N. The full InChI is InChI=1S/C21H30N2O9/c1-21(19(28)31-22(2)17(26)9-6-14-24)12-5-4-8-16(11-13-21)30-20(29)32-23(3)18(27)10-7-15-25/h4,8,14-16H,5-7,9-13H2,1-3H3/b8-4-/t16?,21-/m0/s1.
What are the key properties of [methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate?
[methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate has a molecular weight of 454.48 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate is sourced from PubChem (CID 170135254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).