methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate

C17H25NO4 — CID 920192

IUPACmethyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate
SMILESCC/C(=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)N1CCCC1
InChIInChI=1S/C17H25NO4/c1-5-11(18-8-6-7-9-18)13-12(19)10-17(2,3)14(15(13)20)16(21)22-4/h14H,5-10H2,1-4H3/b13-11+/t14-/m1/s1
InChIKeyDIXAWOKKVCXKMB-YPDDLIOESA-N
MW307.39 g/mol
LogP2.10
Rot. Bonds3

About methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate

methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate (PubChem CID 920192) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate
PubChem CID920192
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate
SMILESCC/C(=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)N1CCCC1
InChIInChI=1S/C17H25NO4/c1-5-11(18-8-6-7-9-18)13-12(19)10-17(2,3)14(15(13)20)16(21)22-4/h14H,5-10H2,1-4H3/b13-11+/t14-/m1/s1
InChIKeyDIXAWOKKVCXKMB-YPDDLIOESA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 3561151
methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 2834712
methyl (1R)-3-(N-ethoxy-C-ethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135909127
methyl (1S)-3-(ethoxyiminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136766724
methyl (1R)-3-acetyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 7048833
methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate
CID 136780611
methyl (1S)-2-hydroxy-6,6-dimethyl-3-(N-methyl-C-propylcarbonimidoyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 136857011
methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7335074
methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 788395
methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 174270462
methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 98133884
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 150729161

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate (CID 920192) is methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate is CC/C(=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)N1CCCC1.
What is the InChIKey of methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate?
The InChIKey is DIXAWOKKVCXKMB-YPDDLIOESA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-11(18-8-6-7-9-18)13-12(19)10-17(2,3)14(15(13)20)16(21)22-4/h14H,5-10H2,1-4H3/b13-11+/t14-/m1/s1.
What are the key properties of methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate?
methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate is sourced from PubChem (CID 920192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).