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

C16H19NO4 — CID 103537455

IUPAC(E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
SMILESCOC1CCN(C(=O)c2ccc(/C=C/C(=O)O)c(C)c2)C1
InChIInChI=1S/C16H19NO4/c1-11-9-13(4-3-12(11)5-6-15(18)19)16(20)17-8-7-14(10-17)21-2/h3-6,9,14H,7-8,10H2,1-2H3,(H,18,19)/b6-5+
InChIKeyJXXACGPEWHNJLL-AATRIKPKSA-N
MW289.33 g/mol
LogP1.95
Rot. Bonds4

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

(E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid (PubChem CID 103537455) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
PubChem CID103537455
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
SMILESCOC1CCN(C(=O)c2ccc(/C=C/C(=O)O)c(C)c2)C1
InChIInChI=1S/C16H19NO4/c1-11-9-13(4-3-12(11)5-6-15(18)19)16(20)17-8-7-14(10-17)21-2/h3-6,9,14H,7-8,10H2,1-2H3,(H,18,19)/b6-5+
InChIKeyJXXACGPEWHNJLL-AATRIKPKSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.95
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

(E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 102964360
(3-methoxypiperidin-1-yl)-(3-methylphenyl)methanone
CID 122545527
(4-bromo-3-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 112705709
(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533788
(2,3-dimethyl-1H-indol-5-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103536921
(E)-3-[4-(3-methoxypiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 102964358
[3-[(dimethylamino)methyl]phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 119073175
(3-amino-4-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372645
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905
(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
(3,4-dimethylphenyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616508
2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride
CID 103540871

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid (CID 103537455) is (E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid is COC1CCN(C(=O)c2ccc(/C=C/C(=O)O)c(C)c2)C1.
What is the InChIKey of (E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is JXXACGPEWHNJLL-AATRIKPKSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-9-13(4-3-12(11)5-6-15(18)19)16(20)17-8-7-14(10-17)21-2/h3-6,9,14H,7-8,10H2,1-2H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid?
(E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 103537455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).