(E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid

C15H18N2O4 — CID 115966678

IUPAC(E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC(O)C1CCN(C(=O)c2ccc(/C=C/C(=O)O)cn2)C1
InChIInChI=1S/C15H18N2O4/c1-10(18)12-6-7-17(9-12)15(21)13-4-2-11(8-16-13)3-5-14(19)20/h2-5,8,10,12,18H,6-7,9H2,1H3,(H,19,20)/b5-3+
InChIKeyWYPDWTNGDVDKCK-HWKANZROSA-N
MW290.32 g/mol
LogP1.02
Rot. Bonds4

About (E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 115966678) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID115966678
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC(O)C1CCN(C(=O)c2ccc(/C=C/C(=O)O)cn2)C1
InChIInChI=1S/C15H18N2O4/c1-10(18)12-6-7-17(9-12)15(21)13-4-2-11(8-16-13)3-5-14(19)20/h2-5,8,10,12,18H,6-7,9H2,1H3,(H,19,20)/b5-3+
InChIKeyWYPDWTNGDVDKCK-HWKANZROSA-N
XLogP1.02
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.02
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)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 114799638
(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 115966680
3-[6-(2,6-dimethylmorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 76978653
3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 76978681
(E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 115966682
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)pyrazin-2-yl]methanone
CID 107376688
(6-chloro-2-pyridinyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112624904
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 112627475
5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 104638980
(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 103499693
2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxylic acid
CID 112624740

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid (CID 115966678) is (E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid is CC(O)C1CCN(C(=O)c2ccc(/C=C/C(=O)O)cn2)C1.
What is the InChIKey of (E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is WYPDWTNGDVDKCK-HWKANZROSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(18)12-6-7-17(9-12)15(21)13-4-2-11(8-16-13)3-5-14(19)20/h2-5,8,10,12,18H,6-7,9H2,1H3,(H,19,20)/b5-3+.
What are the key properties of (E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 115966678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).