1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid

C10H15NO4 — CID 24706741

IUPAC1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESC/C=C/C(=O)N1CC(OC)CC1C(=O)O
InChIInChI=1S/C10H15NO4/c1-3-4-9(12)11-6-7(15-2)5-8(11)10(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)/b4-3+
InChIKeyWSBNHRKTABGPES-ONEGZZNKSA-N
MW213.23 g/mol
LogP0.26
Rot. Bonds3

About 1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 24706741) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID24706741
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESC/C=C/C(=O)N1CC(OC)CC1C(=O)O
InChIInChI=1S/C10H15NO4/c1-3-4-9(12)11-6-7(15-2)5-8(11)10(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)/b4-3+
InChIKeyWSBNHRKTABGPES-ONEGZZNKSA-N
XLogP0.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 93310397
1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61159404
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822683
4-methoxy-1-(piperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61180946
4-methoxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 61159406
4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 115923907
4-methoxy-1-nonanoylpyrrolidine-2-carboxylic acid
CID 43359772
(2R,4R)-4-methoxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 66986168
1-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 63700451
1-(3-cyclobutylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534374
4-methoxy-1-(piperidin-1-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83019976

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 24706741) is 1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid is C/C=C/C(=O)N1CC(OC)CC1C(=O)O.
What is the InChIKey of 1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is WSBNHRKTABGPES-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-4-9(12)11-6-7(15-2)5-8(11)10(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of 1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24706741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).