ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate

C19H29N3O4 — CID 98220034

IUPACethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2c(NCCCN3CCCC3)c(=O)c2=O)C1
InChIInChI=1S/C19H29N3O4/c1-2-26-19(25)14-7-5-12-22(13-14)16-15(17(23)18(16)24)20-8-6-11-21-9-3-4-10-21/h14,20H,2-13H2,1H3/t14-/m1/s1
InChIKeyJEALUTKGKWXUIP-CQSZACIVSA-N
MW363.46 g/mol
LogP0.96
Rot. Bonds8

About ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate

ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 98220034) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID98220034
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nameethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2c(NCCCN3CCCC3)c(=O)c2=O)C1
InChIInChI=1S/C19H29N3O4/c1-2-26-19(25)14-7-5-12-22(13-14)16-15(17(23)18(16)24)20-8-6-11-21-9-3-4-10-21/h14,20H,2-13H2,1H3/t14-/m1/s1
InChIKeyJEALUTKGKWXUIP-CQSZACIVSA-N
XLogP0.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.96
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 (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-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate
CID 98220040
ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 98220026
ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 92667539
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
CID 117069127
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 98220251
ethyl (3R)-1-[4-(dimethylamino)-4-oxobutyl]piperidine-3-carboxylate
CID 115538067
ethyl (3R)-1-[3-(dimethylamino)propyl]piperidine-3-carboxylate
CID 103785632

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate (CID 98220034) is ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2c(NCCCN3CCCC3)c(=O)c2=O)C1.
What is the InChIKey of ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is JEALUTKGKWXUIP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-2-26-19(25)14-7-5-12-22(13-14)16-15(17(23)18(16)24)20-8-6-11-21-9-3-4-10-21/h14,20H,2-13H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 98220034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).