tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate

C17H25NO4 — CID 177420366

IUPACtert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate
SMILESCC(C)(C)OC(=O)C/C=C1/CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-15(20)10-9-12-11-14(19)18(16(12)21)13-7-5-4-6-8-13/h9,13H,4-8,10-11H2,1-3H3/b12-9-
InChIKeyUSQRMPAOERBSHO-XFXZXTDPSA-N
MW307.39 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate

tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate (PubChem CID 177420366) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate
PubChem CID177420366
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate
SMILESCC(C)(C)OC(=O)C/C=C1/CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-15(20)10-9-12-11-14(19)18(16(12)21)13-7-5-4-6-8-13/h9,13H,4-8,10-11H2,1-3H3/b12-9-
InChIKeyUSQRMPAOERBSHO-XFXZXTDPSA-N
XLogP2.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate 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

tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951478
tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate
CID 160606971
tert-butyl 5-(2-oxocyclododecyl)pentanoate
CID 15182772
tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate
CID 19930843
tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate
CID 116687659
tert-butyl 3-cyclohexylsulfonylpropanoate
CID 116662463
tert-butyl 3-[(2R)-1-hydroxy-4-oxoazetidin-2-yl]propanoate
CID 10036217
tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 54539679
tert-butyl 2-cyclopentylsulfonylacetate
CID 73425315
tert-butyl 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 106706920
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate?
The IUPAC name of tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate (CID 177420366) is tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate.
What is the SMILES notation for tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate?
The canonical SMILES for tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate is CC(C)(C)OC(=O)C/C=C1/CC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate?
The InChIKey is USQRMPAOERBSHO-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-15(20)10-9-12-11-14(19)18(16(12)21)13-7-5-4-6-8-13/h9,13H,4-8,10-11H2,1-3H3/b12-9-.
What are the key properties of tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate?
tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate has a molecular weight of 307.39 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-ylidene)propanoate is sourced from PubChem (CID 177420366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).