3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid

C16H19NO4 — CID 102775190

IUPAC3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESC=CCOc1ccccc1C(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C16H19NO4/c1-3-10-21-13-7-5-4-6-12(13)15(18)17-9-8-11(2)14(17)16(19)20/h3-7,11,14H,1,8-10H2,2H3,(H,19,20)
InChIKeyPOTVWVCTOOSDGS-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.19
Rot. Bonds5

About 3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid

3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 102775190) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID102775190
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESC=CCOc1ccccc1C(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C16H19NO4/c1-3-10-21-13-7-5-4-6-12(13)15(18)17-9-8-11(2)14(17)16(19)20/h3-7,11,14H,1,8-10H2,2H3,(H,19,20)
InChIKeyPOTVWVCTOOSDGS-UHFFFAOYSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-prop-2-enoxybenzoyl)piperidine-2-carboxylic acid
CID 43355997
(2R)-1-(2-prop-2-enoxybenzoyl)piperidine-2-carboxylic acid
CID 79035089
(4-hydroxypiperidin-1-yl)-(2-prop-2-enoxyphenyl)methanone
CID 43417500
3-methyl-4-(2-prop-2-enoxybenzoyl)piperazin-2-one
CID 63606558
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
3-[(2-prop-2-enoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032902
1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
CID 107068810
3-methyl-1-(quinoxaline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775875
1-(2-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069786
[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone
CID 90649891
1,2-oxazolidin-2-yl-(2-prop-2-enoxyphenyl)methanone
CID 113375734

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 102775190) is 3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid is C=CCOc1ccccc1C(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is POTVWVCTOOSDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-10-21-13-7-5-4-6-12(13)15(18)17-9-8-11(2)14(17)16(19)20/h3-7,11,14H,1,8-10H2,2H3,(H,19,20).
What are the key properties of 3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid?
3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).