(E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid

C16H19NO4 — CID 81476683

IUPAC(E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)N2CCCC2CO)cc1/C=C/C(=O)O
InChIInChI=1S/C16H19NO4/c1-11-4-5-13(9-12(11)6-7-15(19)20)16(21)17-8-2-3-14(17)10-18/h4-7,9,14,18H,2-3,8,10H2,1H3,(H,19,20)/b7-6+
InChIKeyIFRVGFONQAFCRG-VOTSOKGWSA-N
MW289.33 g/mol
LogP1.69
Rot. Bonds4

About (E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid (PubChem CID 81476683) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
PubChem CID81476683
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)N2CCCC2CO)cc1/C=C/C(=O)O
InChIInChI=1S/C16H19NO4/c1-11-4-5-13(9-12(11)6-7-15(19)20)16(21)17-8-2-3-14(17)10-18/h4-7,9,14,18H,2-3,8,10H2,1H3,(H,19,20)/b7-6+
InChIKeyIFRVGFONQAFCRG-VOTSOKGWSA-N
XLogP1.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
CID 81460578
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
CID 77073022
(E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid
CID 81475605
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81459777
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 77064837
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid (CID 81476683) is (E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid is Cc1ccc(C(=O)N2CCCC2CO)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is IFRVGFONQAFCRG-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-4-5-13(9-12(11)6-7-15(19)20)16(21)17-8-2-3-14(17)10-18/h4-7,9,14,18H,2-3,8,10H2,1H3,(H,19,20)/b7-6+.
What are the key properties of (E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 81476683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).