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

C13H14N2O5 — CID 106673598

IUPAC(E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnccc1C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C13H14N2O5/c16-10-6-15(7-11(10)17)13(20)9-3-4-14-5-8(9)1-2-12(18)19/h1-5,10-11,16-17H,6-7H2,(H,18,19)/b2-1+
InChIKeyYWHMRIVMTNRFDH-OWOJBTEDSA-N
MW278.26 g/mol
LogP-0.64
Rot. Bonds3

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

(E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 106673598) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is (E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID106673598
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnccc1C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C13H14N2O5/c16-10-6-15(7-11(10)17)13(20)9-3-4-14-5-8(9)1-2-12(18)19/h1-5,10-11,16-17H,6-7H2,(H,18,19)/b2-1+
InChIKeyYWHMRIVMTNRFDH-OWOJBTEDSA-N
XLogP-0.64
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(piperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 66472882
3-[4-(morpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 77135309
(E)-3-[4-(3-methoxypiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 102964358
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 77135116
3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 77135374
3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77115104
(E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 102789104
(3,4-dihydroxypyrrolidin-1-yl)-(3-hydrazinyl-4-pyridinyl)methanone
CID 106673919
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 106673590
4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid
CID 131232837
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid
CID 106673593
3-[4-[1-cyclopropylethyl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77135159

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid (CID 106673598) is (E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cnccc1C(=O)N1CC(O)C(O)C1.
What is the InChIKey of (E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is YWHMRIVMTNRFDH-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-10-6-15(7-11(10)17)13(20)9-3-4-14-5-8(9)1-2-12(18)19/h1-5,10-11,16-17H,6-7H2,(H,18,19)/b2-1+.
What are the key properties of (E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 278.26 g/mol, XLogP of -0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 106673598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).