ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate

C13H21NO4 — CID 165478012

IUPACethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCCC1C1CCCCO1
InChIInChI=1S/C13H21NO4/c1-2-17-13(16)12(15)14-8-5-6-10(14)11-7-3-4-9-18-11/h10-11H,2-9H2,1H3
InChIKeyOMCNQFIZMWXFQH-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.11
Rot. Bonds2

About ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate

ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate (PubChem CID 165478012) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate
PubChem CID165478012
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCCC1C1CCCCO1
InChIInChI=1S/C13H21NO4/c1-2-17-13(16)12(15)14-8-5-6-10(14)11-7-3-4-9-18-11/h10-11H,2-9H2,1H3
InChIKeyOMCNQFIZMWXFQH-UHFFFAOYSA-N
XLogP1.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate
CID 60973596
benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
CID 155821015
3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one
CID 165478019
ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate
CID 124670169
ethyl 2-[3-[[(2R)-2-[(2R)-oxolan-2-yl]pyrrolidine-1-carbonyl]amino]phenyl]acetate
CID 125142667
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,4-diethoxyphenyl)methanone
CID 60557376
ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
CID 118303128
chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate
CID 164660396
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)acetate
CID 43404889
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
ethyl 2-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoacetate
CID 110285927
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate (CID 165478012) is ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCCC1C1CCCCO1.
What is the InChIKey of ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate?
The InChIKey is OMCNQFIZMWXFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-2-17-13(16)12(15)14-8-5-6-10(14)11-7-3-4-9-18-11/h10-11H,2-9H2,1H3.
What are the key properties of ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate?
ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate has a molecular weight of 255.31 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 165478012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).