1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride

C17H22ClNO4 — CID 126770838

IUPAC1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1ccccc1CC(C)=CC(=O)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C17H21NO4.ClH/c1-12(9-13-5-3-4-6-15(13)22-2)10-16(19)18-8-7-14(11-18)17(20)21;/h3-6,10,14H,7-9,11H2,1-2H3,(H,20,21);1H
InChIKeyIFAMHWSKUQEGJQ-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.54
Rot. Bonds5

About 1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 126770838) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID126770838
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1ccccc1CC(C)=CC(=O)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C17H21NO4.ClH/c1-12(9-13-5-3-4-6-15(13)22-2)10-16(19)18-8-7-14(11-18)17(20)21;/h3-6,10,14H,7-9,11H2,1-2H3,(H,20,21);1H
InChIKeyIFAMHWSKUQEGJQ-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.54
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

1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126795178
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126783799
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752
1-[(E)-3-methyl-5-phenylpent-2-enoyl]pyrrolidine-3-carboxylic acid
CID 132969360
1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004989
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486
(E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 132970323
1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 129414877
1-[4-[2-(2-methoxyphenyl)ethylamino]piperidin-1-yl]ethanone
CID 23768743
1-[2-[2-(difluoromethoxy)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354951
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 103293154
1-[(2-methoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121860

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 126770838) is 1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride is COc1ccccc1CC(C)=CC(=O)N1CCC(C(=O)O)C1.Cl.
What is the InChIKey of 1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is IFAMHWSKUQEGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4.ClH/c1-12(9-13-5-3-4-6-15(13)22-2)10-16(19)18-8-7-14(11-18)17(20)21;/h3-6,10,14H,7-9,11H2,1-2H3,(H,20,21);1H.
What are the key properties of 1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 126770838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).