methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate

C11H17NO5 — CID 91275399

IUPACmethyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate
SMILESCCCOC1OC1N1CC(=O)CC1C(=O)OC
InChIInChI=1S/C11H17NO5/c1-3-4-16-11-9(17-11)12-6-7(13)5-8(12)10(14)15-2/h8-9,11H,3-6H2,1-2H3
InChIKeyYQYBHRCSVASQFF-UHFFFAOYSA-N
MW243.26 g/mol
LogP-0.09
Rot. Bonds5

About methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate

methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate (PubChem CID 91275399) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate
PubChem CID91275399
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namemethyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate
SMILESCCCOC1OC1N1CC(=O)CC1C(=O)OC
InChIInChI=1S/C11H17NO5/c1-3-4-16-11-9(17-11)12-6-7(13)5-8(12)10(14)15-2/h8-9,11H,3-6H2,1-2H3
InChIKeyYQYBHRCSVASQFF-UHFFFAOYSA-N
XLogP-0.09
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-(3-ethoxyoxiran-2-yl)pyrrolidine-2-carboxylate
CID 138482169
methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 131712511
methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate
CID 67547695
methyl 1-methyl-5-oxopiperidine-2-carboxylate
CID 131405839
1-O-tert-butyl 2-O-methyl (2R,4R)-4-propoxypyrrolidine-1,2-dicarboxylate
CID 153013955
methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 123787347
methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237
methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate
CID 158628247
methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate
CID 143866585
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459598
methyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 11811064
1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459599

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate (CID 91275399) is methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate is CCCOC1OC1N1CC(=O)CC1C(=O)OC.
What is the InChIKey of methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is YQYBHRCSVASQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-3-4-16-11-9(17-11)12-6-7(13)5-8(12)10(14)15-2/h8-9,11H,3-6H2,1-2H3.
What are the key properties of methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate?
methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 243.26 g/mol, XLogP of -0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1-(3-propoxyoxiran-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91275399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).