butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate

C20H33NO5S — CID 176677310

IUPACbutane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)ON2C(=O)CC(SCC(C)=O)C2=O)CC1.CCCC
InChIInChI=1S/C16H23NO5S.C4H10/c1-3-11-4-6-12(7-5-11)16(21)22-17-14(19)8-13(15(17)20)23-9-10(2)18;1-3-4-2/h11-13H,3-9H2,1-2H3;3-4H2,1-2H3
InChIKeyYGBIWWLDPNSAMK-UHFFFAOYSA-N
MW399.55 g/mol
LogP3.92
Rot. Bonds7

About butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate

butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate (PubChem CID 176677310) has the molecular formula C20H33NO5S and a molecular weight of 399.55 g/mol. Its IUPAC name is butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate
PubChem CID176677310
Molecular FormulaC20H33NO5S
Molecular Weight399.55 g/mol
Exact Mass399.21
IUPAC Namebutane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)ON2C(=O)CC(SCC(C)=O)C2=O)CC1.CCCC
InChIInChI=1S/C16H23NO5S.C4H10/c1-3-11-4-6-12(7-5-11)16(21)22-17-14(19)8-13(15(17)20)23-9-10(2)18;1-3-4-2/h11-13H,3-9H2,1-2H3;3-4H2,1-2H3
InChIKeyYGBIWWLDPNSAMK-UHFFFAOYSA-N
XLogP3.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-(2-methyl-3-oxobutan-2-yl)oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 134600083
cerium;1-methoxy-3-propylsulfanylpyrrolidine-2,5-dione
CID 160565478
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 142291732
[3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane
CID 142806175
(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 122532298
(2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 156842108
1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione
CID 160707921
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
CID 166731682
1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 18711322
1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione
CID 157136777
acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene
CID 143475351

Frequently Asked Questions

What is the IUPAC name of butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate (CID 176677310) is butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate is CCC1CCC(C(=O)ON2C(=O)CC(SCC(C)=O)C2=O)CC1.CCCC.
What is the InChIKey of butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate?
The InChIKey is YGBIWWLDPNSAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S.C4H10/c1-3-11-4-6-12(7-5-11)16(21)22-17-14(19)8-13(15(17)20)23-9-10(2)18;1-3-4-2/h11-13H,3-9H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate?
butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate has a molecular weight of 399.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 176677310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).