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

C15H17NO5 — CID 106673590

IUPAC(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C15H17NO5/c1-9-2-3-10(4-5-14(19)20)6-11(9)15(21)16-7-12(17)13(18)8-16/h2-6,12-13,17-18H,7-8H2,1H3,(H,19,20)/b5-4+
InChIKeyFIPBMWJXCZQCQY-SNAWJCMRSA-N
MW291.30 g/mol
LogP0.27
Rot. Bonds3

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

(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid (PubChem CID 106673590) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
PubChem CID106673590
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C15H17NO5/c1-9-2-3-10(4-5-14(19)20)6-11(9)15(21)16-7-12(17)13(18)8-16/h2-6,12-13,17-18H,7-8H2,1H3,(H,19,20)/b5-4+
InChIKeyFIPBMWJXCZQCQY-SNAWJCMRSA-N
XLogP0.27
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid
CID 106673593
3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77064725
3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 77064837
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064879
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890
3-[4-fluoro-3-(3-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76907212
(E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 106673598
3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid
CID 76981309
3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064799
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid (CID 106673590) is (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1C(=O)N1CC(O)C(O)C1.
What is the InChIKey of (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is FIPBMWJXCZQCQY-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9-2-3-10(4-5-14(19)20)6-11(9)15(21)16-7-12(17)13(18)8-16/h2-6,12-13,17-18H,7-8H2,1H3,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 291.30 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 106673590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).