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

C17H21NO3 — CID 81460578

IUPAC(E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
SMILESCCC1CCCN1C(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C17H21NO3/c1-3-15-5-4-10-18(15)17(21)14-7-6-12(2)13(11-14)8-9-16(19)20/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,20)/b9-8+
InChIKeyUFOFVYLKAOZATO-CMDGGOBGSA-N
MW287.36 g/mol
LogP3.11
Rot. Bonds4

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

(E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid (PubChem CID 81460578) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
PubChem CID81460578
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
SMILESCCC1CCCN1C(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C17H21NO3/c1-3-15-5-4-10-18(15)17(21)14-7-6-12(2)13(11-14)8-9-16(19)20/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,20)/b9-8+
InChIKeyUFOFVYLKAOZATO-CMDGGOBGSA-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

(E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
CID 81476683
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 77064837
(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 79458333
3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79684732
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
(E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid
CID 81475605
(2,3-dimethylquinoxalin-6-yl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 51711835
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
(4-bromo-3-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 112705639

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid (CID 81460578) is (E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid is CCC1CCCN1C(=O)c1ccc(C)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is UFOFVYLKAOZATO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-15-5-4-10-18(15)17(21)14-7-6-12(2)13(11-14)8-9-16(19)20/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,20)/b9-8+.
What are the key properties of (E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-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 (E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 81460578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).