(4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid

C20H30N2O7 — CID 159358964

IUPAC(4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid
SMILESCOC(=O)C1CCCN1C(=O)CN(C)C(=O)OC1/C=C\CCC(C)(C(=O)O)CC1
InChIInChI=1S/C20H30N2O7/c1-20(18(25)26)10-5-4-7-14(9-11-20)29-19(27)21(2)13-16(23)22-12-6-8-15(22)17(24)28-3/h4,7,14-15H,5-6,8-13H2,1-3H3,(H,25,26)/b7-4-
InChIKeyKXSMIBKTIWIWQT-DAXSKMNVSA-N
MW410.47 g/mol
LogP1.81
Rot. Bonds5

About (4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid

(4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid (PubChem CID 159358964) has the molecular formula C20H30N2O7 and a molecular weight of 410.47 g/mol. Its IUPAC name is (4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid.

Molecular Properties

Compound Name(4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid
PubChem CID159358964
Molecular FormulaC20H30N2O7
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Name(4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid
SMILESCOC(=O)C1CCCN1C(=O)CN(C)C(=O)OC1/C=C\CCC(C)(C(=O)O)CC1
InChIInChI=1S/C20H30N2O7/c1-20(18(25)26)10-5-4-7-14(9-11-20)29-19(27)21(2)13-16(23)22-12-6-8-15(22)17(24)28-3/h4,7,14-15H,5-6,8-13H2,1-3H3,(H,25,26)/b7-4-
InChIKeyKXSMIBKTIWIWQT-DAXSKMNVSA-N
XLogP1.81
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid 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 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
methyl 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]pyrrolidine-2-carboxylate
CID 43623806
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
methyl 1-(3-methylpiperidine-3-carbonyl)pyrrolidine-2-carboxylate
CID 55164698
1-[[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115451249
methyl 1-[2-[1-(methylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate
CID 65242396
methyl (2R)-1-(2-cyclobutylacetyl)piperidine-2-carboxylate
CID 103737516
tert-butyl (2R)-1-[2-[acetyl(methyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 81002030
methyl (2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 118482731
(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)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid
CID 159358960
methyl 1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxylate
CID 112603577

Frequently Asked Questions

What is the IUPAC name of (4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid?
The IUPAC name of (4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid (CID 159358964) is (4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid.
What is the SMILES notation for (4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid?
The canonical SMILES for (4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid is COC(=O)C1CCCN1C(=O)CN(C)C(=O)OC1/C=C\CCC(C)(C(=O)O)CC1.
What is the InChIKey of (4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid?
The InChIKey is KXSMIBKTIWIWQT-DAXSKMNVSA-N. The full InChI is InChI=1S/C20H30N2O7/c1-20(18(25)26)10-5-4-7-14(9-11-20)29-19(27)21(2)13-16(23)22-12-6-8-15(22)17(24)28-3/h4,7,14-15H,5-6,8-13H2,1-3H3,(H,25,26)/b7-4-.
What are the key properties of (4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid?
(4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid is sourced from PubChem (CID 159358964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).