3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid

C17H21NO3 — CID 77064837

IUPAC3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
SMILESCCC1CCCN1C(=O)c1cc(C=CC(=O)O)ccc1C
InChIInChI=1S/C17H21NO3/c1-3-14-5-4-10-18(14)17(21)15-11-13(7-6-12(15)2)8-9-16(19)20/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyPEIVCMPCOOAVJG-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.11
Rot. Bonds4

About 3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid

3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid (PubChem CID 77064837) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
PubChem CID77064837
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
SMILESCCC1CCCN1C(=O)c1cc(C=CC(=O)O)ccc1C
InChIInChI=1S/C17H21NO3/c1-3-14-5-4-10-18(14)17(21)15-11-13(7-6-12(15)2)8-9-16(19)20/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyPEIVCMPCOOAVJG-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
(E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
CID 81460578
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 76978681
3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77064725
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 106673590
3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79684732
(2-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 65311090
(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 79458333
(E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
CID 81476683
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid (CID 77064837) is 3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid is CCC1CCCN1C(=O)c1cc(C=CC(=O)O)ccc1C.
What is the InChIKey of 3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is PEIVCMPCOOAVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-14-5-4-10-18(14)17(21)15-11-13(7-6-12(15)2)8-9-16(19)20/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid?
3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77064837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).