(E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid

C16H21NO4 — CID 103537604

IUPAC(E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCOC1CCN(CCOc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C16H21NO4/c1-20-15-8-9-17(12-15)10-11-21-14-5-2-13(3-6-14)4-7-16(18)19/h2-7,15H,8-12H2,1H3,(H,18,19)/b7-4+
InChIKeyZIXNIAMNOOCQCY-QPJJXVBHSA-N
MW291.35 g/mol
LogP1.88
Rot. Bonds7

About (E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 103537604) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID103537604
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCOC1CCN(CCOc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C16H21NO4/c1-20-15-8-9-17(12-15)10-11-21-14-5-2-13(3-6-14)4-7-16(18)19/h2-7,15H,8-12H2,1H3,(H,18,19)/b7-4+
InChIKeyZIXNIAMNOOCQCY-QPJJXVBHSA-N
XLogP1.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.88
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

3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 78971549
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76909708
3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 103537583
3-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76944821
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
(E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 103536011
1-[2-(4-chlorophenoxy)ethyl]-3-methoxypiperidine
CID 45252246
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoic acid
CID 23150322
2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl benzoate
CID 130427918
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid (CID 103537604) is (E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid is COC1CCN(CCOc2ccc(/C=C/C(=O)O)cc2)C1.
What is the InChIKey of (E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is ZIXNIAMNOOCQCY-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-15-8-9-17(12-15)10-11-21-14-5-2-13(3-6-14)4-7-16(18)19/h2-7,15H,8-12H2,1H3,(H,18,19)/b7-4+.
What are the key properties of (E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103537604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).