N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide

C18H25NO6S — CID 7612355

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(C=O)cc1OCC(=O)N(CC(C)C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25NO6S/c1-13(2)9-19(15-6-7-26(22,23)12-15)18(21)11-25-17-8-14(10-20)4-5-16(17)24-3/h4-5,8,10,13,15H,6-7,9,11-12H2,1-3H3/t15-/m1/s1
InChIKeyYHXSYNNRYAJPRU-OAHLLOKOSA-N
MW383.47 g/mol
LogP1.56
Rot. Bonds8

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide (PubChem CID 7612355) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
PubChem CID7612355
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(C=O)cc1OCC(=O)N(CC(C)C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25NO6S/c1-13(2)9-19(15-6-7-26(22,23)12-15)18(21)11-25-17-8-14(10-20)4-5-16(17)24-3/h4-5,8,10,13,15H,6-7,9,11-12H2,1-3H3/t15-/m1/s1
InChIKeyYHXSYNNRYAJPRU-OAHLLOKOSA-N
XLogP1.56
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyano-2-methoxyphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7533418
2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7260038
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide
CID 9009834
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702651
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-phenylphenoxy)acetamide
CID 8501582
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 18133926
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 3360229
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide
CID 7702634
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604973

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide (CID 7612355) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide is COc1ccc(C=O)cc1OCC(=O)N(CC(C)C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide?
The InChIKey is YHXSYNNRYAJPRU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-13(2)9-19(15-6-7-26(22,23)12-15)18(21)11-25-17-8-14(10-20)4-5-16(17)24-3/h4-5,8,10,13,15H,6-7,9,11-12H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide has a molecular weight of 383.47 g/mol, XLogP of 1.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 7612355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).