bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate

C20H24N2O6 — CID 66856340

IUPACbis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate
SMILESCc1ccc(C2CCCN2OC(=O)C(=O)ON2CCCC2c2ccc(C)o2)o1
InChIInChI=1S/C20H24N2O6/c1-13-7-9-17(25-13)15-5-3-11-21(15)27-19(23)20(24)28-22-12-4-6-16(22)18-10-8-14(2)26-18/h7-10,15-16H,3-6,11-12H2,1-2H3
InChIKeyPKJOQOQPYANZDY-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.38
Rot. Bonds4

About bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate

bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate (PubChem CID 66856340) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate
PubChem CID66856340
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Namebis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate
SMILESCc1ccc(C2CCCN2OC(=O)C(=O)ON2CCCC2c2ccc(C)o2)o1
InChIInChI=1S/C20H24N2O6/c1-13-7-9-17(25-13)15-5-3-11-21(15)27-19(23)20(24)28-22-12-4-6-16(22)18-10-8-14(2)26-18/h7-10,15-16H,3-6,11-12H2,1-2H3
InChIKeyPKJOQOQPYANZDY-UHFFFAOYSA-N
XLogP3.38
TPSA85.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidine
CID 95770649
2-(5-methylfuran-2-yl)-1-propan-2-ylpyrrolidine
CID 157179926
1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione
CID 154748747
5-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 122048062
4-[[2-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023503
(3aS,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 98775014
(3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 96511044
4-[2-(5-methylfuran-2-yl)azepan-1-yl]butan-1-ol
CID 111436491
[3-[(2S)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-oxopropyl]urea
CID 99619252
1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane
CID 124736975
[2-(5-methylfuran-2-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120637389
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methanone
CID 136536338

Frequently Asked Questions

What is the IUPAC name of bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate?
The IUPAC name of bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate (CID 66856340) is bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate.
What is the SMILES notation for bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate?
The canonical SMILES for bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate is Cc1ccc(C2CCCN2OC(=O)C(=O)ON2CCCC2c2ccc(C)o2)o1.
What is the InChIKey of bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate?
The InChIKey is PKJOQOQPYANZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-13-7-9-17(25-13)15-5-3-11-21(15)27-19(23)20(24)28-22-12-4-6-16(22)18-10-8-14(2)26-18/h7-10,15-16H,3-6,11-12H2,1-2H3.
What are the key properties of bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate?
bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate has a molecular weight of 388.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate is sourced from PubChem (CID 66856340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).