(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid

C10H13NO5 — CID 60953999

IUPAC(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
SMILESCOC(=O)C1CCCN1C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H13NO5/c1-16-10(15)7-3-2-6-11(7)8(12)4-5-9(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)/b5-4+
InChIKeyZSGJBSYKALCQTO-SNAWJCMRSA-N
MW227.22 g/mol
LogP-0.21
Rot. Bonds3

About (E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid

(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 60953999) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is (E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
PubChem CID60953999
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
SMILESCOC(=O)C1CCCN1C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H13NO5/c1-16-10(15)7-3-2-6-11(7)8(12)4-5-9(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)/b5-4+
InChIKeyZSGJBSYKALCQTO-SNAWJCMRSA-N
XLogP-0.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999
1-(2-methoxycarbonylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61199018
methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate
CID 123723615
methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410239
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410279
methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 115343233
methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410235
methyl 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410247
methyl 1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 43623815
methyl (2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 118482731
(2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide
CID 70321115

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid (CID 60953999) is (E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid is COC(=O)C1CCCN1C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is ZSGJBSYKALCQTO-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13NO5/c1-16-10(15)7-3-2-6-11(7)8(12)4-5-9(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)/b5-4+.
What are the key properties of (E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 60953999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).