(3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one

C9H13NO2 — CID 13353952

IUPAC(3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one
SMILESO=C1OCC/C1=C\N1CCCC1
InChIInChI=1S/C9H13NO2/c11-9-8(3-6-12-9)7-10-4-1-2-5-10/h7H,1-6H2/b8-7+
InChIKeyLUNFHUCQFJNJSL-BQYQJAHWSA-N
MW167.21 g/mol
LogP0.91
Rot. Bonds1

About (3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one

(3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one (PubChem CID 13353952) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one
PubChem CID13353952
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one
SMILESO=C1OCC/C1=C\N1CCCC1
InChIInChI=1S/C9H13NO2/c11-9-8(3-6-12-9)7-10-4-1-2-5-10/h7H,1-6H2/b8-7+
InChIKeyLUNFHUCQFJNJSL-BQYQJAHWSA-N
XLogP0.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(Piperidin-1-ylmethylidene)oxolan-2-one
CID 304568
(3E)-3-(diethylaminomethylidene)oxolan-2-one
CID 5383831
2(3H)-Furanone, 3-[(dimethylamino)methylene]dihydro-, (3E)-
CID 5383830
(3E)-3-(piperidin-1-ylmethylidene)oxolan-2-one
CID 6390738
3-Dimethylaminomethylenedihydrofuran-2-one
CID 304566
(3Z)-3-(dimethylaminomethylidene)oxolan-2-one
CID 6245809
Ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate
CID 176897575
3-(Diethylaminomethylidene)oxolan-2-one
CID 304567
(3Z)-3-(piperidin-1-ylmethylidene)oxolan-2-one
CID 6245810
4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate
CID 10944575
(3Z)-3-(diethylaminomethylidene)oxolan-2-one
CID 98526550

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one (CID 13353952) is (3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one is O=C1OCC/C1=C\N1CCCC1.
What is the InChIKey of (3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one?
The InChIKey is LUNFHUCQFJNJSL-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9-8(3-6-12-9)7-10-4-1-2-5-10/h7H,1-6H2/b8-7+.
What are the key properties of (3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one?
(3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one has a molecular weight of 167.21 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one is sourced from PubChem (CID 13353952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).