ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate

C21H31NO5 — CID 102521677

IUPACethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)C1CCCCC1)[C@@H]1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C21H31NO5/c1-2-27-21(26)18(19(24)14-9-5-3-6-10-14)16-13-17(23)22(20(16)25)15-11-7-4-8-12-15/h14-16,18H,2-13H2,1H3/t16-,18?/m0/s1
InChIKeyNXMMVESTEWTDSC-ATNAJCNCSA-N
MW377.48 g/mol
LogP3.02
Rot. Bonds6

About ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate

ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate (PubChem CID 102521677) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
PubChem CID102521677
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nameethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)C1CCCCC1)[C@@H]1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C21H31NO5/c1-2-27-21(26)18(19(24)14-9-5-3-6-10-14)16-13-17(23)22(20(16)25)15-11-7-4-8-12-15/h14-16,18H,2-13H2,1H3/t16-,18?/m0/s1
InChIKeyNXMMVESTEWTDSC-ATNAJCNCSA-N
XLogP3.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate with MolForge

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Related Compounds

3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione
CID 176680041
ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione
CID 176680040
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) acetate
CID 101212712
ethyl 2-cyclohexyl-2-piperidin-1-ylacetate
CID 117066804
ethyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 94077568
ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate
CID 130432586
ethyl (3S)-1-[(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9364684
ethyl (3S)-1-[(3R)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018624
ethyl (3R)-1-[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018625
ethyl 3-(4-cyclopentylpiperazin-1-yl)-2-methylpropanoate
CID 55068243
2-[(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)amino]acetamide
CID 43637319

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate (CID 102521677) is ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate is CCOC(=O)C(C(=O)C1CCCCC1)[C@@H]1CC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate?
The InChIKey is NXMMVESTEWTDSC-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H31NO5/c1-2-27-21(26)18(19(24)14-9-5-3-6-10-14)16-13-17(23)22(20(16)25)15-11-7-4-8-12-15/h14-16,18H,2-13H2,1H3/t16-,18?/m0/s1.
What are the key properties of ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate?
ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate has a molecular weight of 377.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate is sourced from PubChem (CID 102521677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).