1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane

C14H22NO7S- — CID 146644101

IUPAC1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane
SMILESCCOC(=O)CN(C1CCC(C(=O)CC(=O)OC)CC1)S(=O)[O-]
InChIInChI=1S/C14H23NO7S/c1-3-22-14(18)9-15(23(19)20)11-6-4-10(5-7-11)12(16)8-13(17)21-2/h10-11H,3-9H2,1-2H3,(H,19,20)/p-1
InChIKeyXORNWTJIFLHHHP-UHFFFAOYSA-M
MW348.40 g/mol
LogP0.34
Rot. Bonds8

About 1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane

1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane (PubChem CID 146644101) has the molecular formula C14H22NO7S- and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane.

Molecular Properties

Compound Name1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane
PubChem CID146644101
Molecular FormulaC14H22NO7S-
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane
SMILESCCOC(=O)CN(C1CCC(C(=O)CC(=O)OC)CC1)S(=O)[O-]
InChIInChI=1S/C14H23NO7S/c1-3-22-14(18)9-15(23(19)20)11-6-4-10(5-7-11)12(16)8-13(17)21-2/h10-11H,3-9H2,1-2H3,(H,19,20)/p-1
InChIKeyXORNWTJIFLHHHP-UHFFFAOYSA-M
XLogP0.34
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 3-[4-(4-methylcyclohexyl)cyclohexyl]-3-oxopropanoate
CID 143189050
methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate
CID 137371865
ethyl 2-[cyclobutanecarbonyl(cyclopropyl)amino]acetate
CID 55150350
ethyl 2-[4-[methyl(propanoyl)amino]cyclohexyl]acetate
CID 121438943
ethyl 2-[cyclopropyl-(2-methoxyacetyl)amino]acetate
CID 61410290
ethyl 2-[(4-aminocyclohexyl)-methylamino]acetate
CID 79121417
ethyl 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetate
CID 61384357
ethyl 2-[cyclopropyl-(2-cyclopropylacetyl)amino]acetate
CID 55150352
ethyl 2-[cyclopropyl(cyclopropylcarbamoyl)amino]acetate
CID 62698175
4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 67082647
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate
CID 146344120

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane?
The IUPAC name of 1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane (CID 146644101) is 1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane.
What is the SMILES notation for 1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane?
The canonical SMILES for 1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane is CCOC(=O)CN(C1CCC(C(=O)CC(=O)OC)CC1)S(=O)[O-].
What is the InChIKey of 1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane?
The InChIKey is XORNWTJIFLHHHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23NO7S/c1-3-22-14(18)9-15(23(19)20)11-6-4-10(5-7-11)12(16)8-13(17)21-2/h10-11H,3-9H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane?
1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane has a molecular weight of 348.40 g/mol, XLogP of 0.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-4-(3-methoxy-3-oxopropanoyl)cyclohexane is sourced from PubChem (CID 146644101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).