ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

C23H31N3O4 — CID 98220026

IUPACethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2c(NCCCN(C)Cc3ccccc3)c(=O)c2=O)C1
InChIInChI=1S/C23H31N3O4/c1-3-30-23(29)18-11-7-14-26(16-18)20-19(21(27)22(20)28)24-12-8-13-25(2)15-17-9-5-4-6-10-17/h4-6,9-10,18,24H,3,7-8,11-16H2,1-2H3/t18-/m1/s1
InChIKeyJKYFYMIMGWUQHP-GOSISDBHSA-N
MW413.52 g/mol
LogP2.00
Rot. Bonds10

About ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 98220026) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID98220026
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nameethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2c(NCCCN(C)Cc3ccccc3)c(=O)c2=O)C1
InChIInChI=1S/C23H31N3O4/c1-3-30-23(29)18-11-7-14-26(16-18)20-19(21(27)22(20)28)24-12-8-13-25(2)15-17-9-5-4-6-10-17/h4-6,9-10,18,24H,3,7-8,11-16H2,1-2H3/t18-/m1/s1
InChIKeyJKYFYMIMGWUQHP-GOSISDBHSA-N
XLogP2.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[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 1-[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994785
ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate
CID 98220040
ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 92667539
ethyl (3R)-1-[2-[benzyl(2-hydroxyethyl)amino]acetyl]piperidine-3-carboxylate
CID 95378613
ethyl 1-[2-[benzyl(2-hydroxyethyl)amino]acetyl]piperidine-3-carboxylate
CID 56809362
N-[3-[benzyl(methyl)amino]propyl]cyclopentanecarboxamide
CID 110461342
ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 939416
ethyl 1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 3789651

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 98220026) is ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2c(NCCCN(C)Cc3ccccc3)c(=O)c2=O)C1.
What is the InChIKey of ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is JKYFYMIMGWUQHP-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-3-30-23(29)18-11-7-14-26(16-18)20-19(21(27)22(20)28)24-12-8-13-25(2)15-17-9-5-4-6-10-17/h4-6,9-10,18,24H,3,7-8,11-16H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 98220026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).