methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate

C9H9NO4 — CID 141185038

IUPACmethyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate
SMILESCOC(=O)C=CC1C(=O)NCC1=C=O
InChIInChI=1S/C9H9NO4/c1-14-8(12)3-2-7-6(5-11)4-10-9(7)13/h2-3,7H,4H2,1H3,(H,10,13)
InChIKeyRFBMRSMKBKZRSR-UHFFFAOYSA-N
MW195.17 g/mol
LogP-0.78
Rot. Bonds2

About methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate

methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate (PubChem CID 141185038) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate
PubChem CID141185038
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Namemethyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate
SMILESCOC(=O)C=CC1C(=O)NCC1=C=O
InChIInChI=1S/C9H9NO4/c1-14-8(12)3-2-7-6(5-11)4-10-9(7)13/h2-3,7H,4H2,1H3,(H,10,13)
InChIKeyRFBMRSMKBKZRSR-UHFFFAOYSA-N
XLogP-0.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-methyl-3-[(2S)-5-oxopyrrolidin-2-yl]prop-2-enoate
CID 135039747
methyl (E)-3-[(3S,5R)-5-ethenyl-2-oxopyrrolidin-3-yl]prop-2-enoate
CID 178341408
methyl (E)-3-[(2R,4S)-4-ethenyl-5-oxopyrrolidin-2-yl]prop-2-enoate
CID 178341410
(4,4-Diethyl-5-oxopyrrolidin-3-ylidene)acetic acid, methyl ester
CID 5375993
Methyl 4-(2-methoxy-2-oxoethylidene)-5-oxopyrrolidine-3-carboxylate
CID 54320971
ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 60138356
methyl (E)-3-(2-oxopyrrolidin-3-yl)prop-2-enoate
CID 68767701
Methyl 3-(2-oxopyrrolidin-3-yl)prop-2-enoate
CID 68767704
ethyl 5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 69591143
Methyl 3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylprop-2-enoate
CID 69970443
Ethyl 2-methyl-3-(2-oxopyrrolidin-3-yl)prop-2-enoate
CID 70138530
Methyl 3-pyrrolidin-3-ylprop-2-enoate
CID 131538183

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate?
The IUPAC name of methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate (CID 141185038) is methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate is COC(=O)C=CC1C(=O)NCC1=C=O.
What is the InChIKey of methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate?
The InChIKey is RFBMRSMKBKZRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-14-8(12)3-2-7-6(5-11)4-10-9(7)13/h2-3,7H,4H2,1H3,(H,10,13).
What are the key properties of methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate?
methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate has a molecular weight of 195.17 g/mol, XLogP of -0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate is sourced from PubChem (CID 141185038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).