3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid

C15H18N2O4 — CID 77135116

IUPAC3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
SMILESCOCC1CCN(C(=O)c2ccncc2C=CC(=O)O)C1
InChIInChI=1S/C15H18N2O4/c1-21-10-11-5-7-17(9-11)15(20)13-4-6-16-8-12(13)2-3-14(18)19/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,18,19)
InChIKeyXFYOPDSSZRPLLT-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.29
Rot. Bonds5

About 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid

3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 77135116) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID77135116
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
SMILESCOCC1CCN(C(=O)c2ccncc2C=CC(=O)O)C1
InChIInChI=1S/C15H18N2O4/c1-21-10-11-5-7-17(9-11)15(20)13-4-6-16-8-12(13)2-3-14(18)19/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,18,19)
InChIKeyXFYOPDSSZRPLLT-UHFFFAOYSA-N
XLogP1.29
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
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-[4-(3-methoxypiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 102964358
(E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 106673598
[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 66482684
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 77048470
(E)-3-[4-(piperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 66472882
(E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 102789104
3-[4-(morpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 77135309
(E)-4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129370986
(E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526016
3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 77048336
[3-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443611
(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114344445

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid (CID 77135116) is 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid is COCC1CCN(C(=O)c2ccncc2C=CC(=O)O)C1.
What is the InChIKey of 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is XFYOPDSSZRPLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-21-10-11-5-7-17(9-11)15(20)13-4-6-16-8-12(13)2-3-14(18)19/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77135116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).