(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

C14H17NO4 — CID 106671102

IUPAC(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C14H17NO4/c1-19-11-4-2-3-10(7-11)5-6-14(18)15-8-12(16)13(17)9-15/h2-7,12-13,16-17H,8-9H2,1H3/b6-5+
InChIKeyKTJURKAYVOTQLD-AATRIKPKSA-N
MW263.29 g/mol
LogP0.27
Rot. Bonds3

About (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 106671102) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID106671102
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C14H17NO4/c1-19-11-4-2-3-10(7-11)5-6-14(18)15-8-12(16)13(17)9-15/h2-7,12-13,16-17H,8-9H2,1H3/b6-5+
InChIKeyKTJURKAYVOTQLD-AATRIKPKSA-N
XLogP0.27
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-hydroxyazetidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55178588
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 126772666
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 76952541
4-hydroxy-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43356958
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781147
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
(E)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 86822277
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (CID 106671102) is (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CC(O)C(O)C2)c1.
What is the InChIKey of (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is KTJURKAYVOTQLD-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17NO4/c1-19-11-4-2-3-10(7-11)5-6-14(18)15-8-12(16)13(17)9-15/h2-7,12-13,16-17H,8-9H2,1H3/b6-5+.
What are the key properties of (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 263.29 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 106671102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).