2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid

C9H11NO5 — CID 174618482

IUPAC2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)N1CCCC1=O
InChIInChI=1S/C9H11NO5/c1-5(8(12)13)7(9(14)15)10-4-2-3-6(10)11/h7H,1-4H2,(H,12,13)(H,14,15)
InChIKeyCKIUXOUJNRJCPW-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.30
Rot. Bonds4

About 2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid

2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid (PubChem CID 174618482) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid
PubChem CID174618482
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)N1CCCC1=O
InChIInChI=1S/C9H11NO5/c1-5(8(12)13)7(9(14)15)10-4-2-3-6(10)11/h7H,1-4H2,(H,12,13)(H,14,15)
InChIKeyCKIUXOUJNRJCPW-UHFFFAOYSA-N
XLogP-0.30
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxoazepan-1-yl)propanoic acid
CID 23005468
2-fluoro-2-(2-oxoazepan-1-yl)acetic acid
CID 81296728
2-(2-oxopyrrolidin-1-yl)propanehydrazide
CID 13150926
ethenyl 2-hydroxy-2-(2-oxopyrrolidin-1-yl)acetate
CID 67572682
methyl 2-hydroxy-2-(2-oxopyrrolidin-1-yl)acetate
CID 139781503
2-(2-oxopyrrolidin-1-yl)dodecanoic acid
CID 57060081
(2S)-3-(3-hydroxyphenyl)-2-(2-oxopyrrolidin-1-yl)propanoic acid
CID 138550489
(Z,3E)-3-ethylidene-2-(2-oxoazetidin-1-yl)hex-4-enoic acid
CID 166782732
methanethiol;(2S)-2-(2-oxopyrrolidin-1-yl)propanamide
CID 143300675
2-(2,5-dioxopyrrolidin-1-yl)propanedioic acid
CID 15236441
N-methyl-2-(2-oxopyrrolidin-1-yl)-2-phenylacetamide
CID 123551367
1-[(2R)-1-hydroxypropan-2-yl]pyrrolidin-2-one
CID 104550452

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid?
The IUPAC name of 2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid (CID 174618482) is 2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid.
What is the SMILES notation for 2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid?
The canonical SMILES for 2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid is C=C(C(=O)O)C(C(=O)O)N1CCCC1=O.
What is the InChIKey of 2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid?
The InChIKey is CKIUXOUJNRJCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-5(8(12)13)7(9(14)15)10-4-2-3-6(10)11/h7H,1-4H2,(H,12,13)(H,14,15).
What are the key properties of 2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid?
2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid has a molecular weight of 213.19 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-(2-oxopyrrolidin-1-yl)butanedioic acid is sourced from PubChem (CID 174618482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).