ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

C20H28N2O4 — CID 92667539

IUPACethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2c(NCCC3=CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C20H28N2O4/c1-2-26-20(25)15-9-6-12-22(13-15)17-16(18(23)19(17)24)21-11-10-14-7-4-3-5-8-14/h7,15,21H,2-6,8-13H2,1H3/t15-/m1/s1
InChIKeyDWERYEINLNPNSM-OAHLLOKOSA-N
MW360.45 g/mol
LogP2.36
Rot. Bonds7

About ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 92667539) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID92667539
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2c(NCCC3=CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C20H28N2O4/c1-2-26-20(25)15-9-6-12-22(13-15)17-16(18(23)19(17)24)21-11-10-14-7-4-3-5-8-14/h7,15,21H,2-6,8-13H2,1H3/t15-/m1/s1
InChIKeyDWERYEINLNPNSM-OAHLLOKOSA-N
XLogP2.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate
CID 98220040
ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate
CID 98220034
ethyl (3S)-1-[2-[3-(azepan-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 98220031
ethyl (3R)-1-[2-[3-(4-ethylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 98220050
ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 98220029
ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 98220026
3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51052598
3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 53370658
ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 92667546
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl 1-(4-acetylphenyl)piperidine-3-carboxylate
CID 43176930
ethyl 1-(cyclopentene-1-carbonyl)piperidine-3-carboxylate
CID 46113474

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 92667539) is ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2c(NCCC3=CCCCC3)c(=O)c2=O)C1.
What is the InChIKey of ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is DWERYEINLNPNSM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-2-26-20(25)15-9-6-12-22(13-15)17-16(18(23)19(17)24)21-11-10-14-7-4-3-5-8-14/h7,15,21H,2-6,8-13H2,1H3/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 92667539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).