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

C18H27N3O4 — CID 98220040

IUPACethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2c(NCCN3CCCC3)c(=O)c2=O)C1
InChIInChI=1S/C18H27N3O4/c1-2-25-18(24)13-6-5-10-21(12-13)15-14(16(22)17(15)23)19-7-11-20-8-3-4-9-20/h13,19H,2-12H2,1H3/t13-/m1/s1
InChIKeyJQMKVXGTODDVRZ-CYBMUJFWSA-N
MW349.43 g/mol
LogP0.57
Rot. Bonds7

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

ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 98220040) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID98220040
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nameethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2c(NCCN3CCCC3)c(=O)c2=O)C1
InChIInChI=1S/C18H27N3O4/c1-2-25-18(24)13-6-5-10-21(12-13)15-14(16(22)17(15)23)19-7-11-20-8-3-4-9-20/h13,19H,2-12H2,1H3/t13-/m1/s1
InChIKeyJQMKVXGTODDVRZ-CYBMUJFWSA-N
XLogP0.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 92667539
ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 98220026
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl 1-(3-hydroxy-3-methylbutyl)piperidine-3-carboxylate
CID 79316103
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl 1-(4-acetylphenyl)piperidine-3-carboxylate
CID 43176930

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate (CID 98220040) is ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2c(NCCN3CCCC3)c(=O)c2=O)C1.
What is the InChIKey of ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is JQMKVXGTODDVRZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-2-25-18(24)13-6-5-10-21(12-13)15-14(16(22)17(15)23)19-7-11-20-8-3-4-9-20/h13,19H,2-12H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 0.57, 7 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-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 98220040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).