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

C15H18N2O4 — CID 114799638

IUPAC(E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N2CCC(CCO)C2)nc1
InChIInChI=1S/C15H18N2O4/c18-8-6-12-5-7-17(10-12)15(21)13-3-1-11(9-16-13)2-4-14(19)20/h1-4,9,12,18H,5-8,10H2,(H,19,20)/b4-2+
InChIKeyMYTJQJNWHJPXNC-DUXPYHPUSA-N
MW290.32 g/mol
LogP1.02
Rot. Bonds5

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

(E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 114799638) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID114799638
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N2CCC(CCO)C2)nc1
InChIInChI=1S/C15H18N2O4/c18-8-6-12-5-7-17(10-12)15(21)13-3-1-11(9-16-13)2-4-14(19)20/h1-4,9,12,18H,5-8,10H2,(H,19,20)/b4-2+
InChIKeyMYTJQJNWHJPXNC-DUXPYHPUSA-N
XLogP1.02
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 115966678
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 113268934
3-[6-(2,6-dimethylmorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 76978653
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 115746589
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 115746338
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 115746646
5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 114797982
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 77048470
(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115746610
3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 76978681
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 115746369

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid (CID 114799638) is (E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)N2CCC(CCO)C2)nc1.
What is the InChIKey of (E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is MYTJQJNWHJPXNC-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-8-6-12-5-7-17(10-12)15(21)13-3-1-11(9-16-13)2-4-14(19)20/h1-4,9,12,18H,5-8,10H2,(H,19,20)/b4-2+.
What are the key properties of (E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 114799638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).