(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine

C15H19NO5 — CID 155093301

IUPAC(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
SMILESC1CCNC1.COc1cc(/C=C/C(=O)O)cc2c1OCO2
InChIInChI=1S/C11H10O5.C4H9N/c1-14-8-4-7(2-3-10(12)13)5-9-11(8)16-6-15-9;1-2-4-5-3-1/h2-5H,6H2,1H3,(H,12,13);5H,1-4H2/b3-2+;
InChIKeyCXPOZIMEVYAPKL-SQQVDAMQSA-N
MW293.32 g/mol
LogP1.89
Rot. Bonds3

About (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine

(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine (PubChem CID 155093301) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine.

Molecular Properties

Compound Name(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
PubChem CID155093301
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
SMILESC1CCNC1.COc1cc(/C=C/C(=O)O)cc2c1OCO2
InChIInChI=1S/C11H10O5.C4H9N/c1-14-8-4-7(2-3-10(12)13)5-9-11(8)16-6-15-9;1-2-4-5-3-1/h2-5H,6H2,1H3,(H,12,13);5H,1-4H2/b3-2+;
InChIKeyCXPOZIMEVYAPKL-SQQVDAMQSA-N
XLogP1.89
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 123758547
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9448452
(E)-1-[4-(dimethylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685229
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448365
2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
CID 71459992
N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169466691

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine?
The IUPAC name of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine (CID 155093301) is (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine.
What is the SMILES notation for (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine?
The canonical SMILES for (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine is C1CCNC1.COc1cc(/C=C/C(=O)O)cc2c1OCO2.
What is the InChIKey of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine?
The InChIKey is CXPOZIMEVYAPKL-SQQVDAMQSA-N. The full InChI is InChI=1S/C11H10O5.C4H9N/c1-14-8-4-7(2-3-10(12)13)5-9-11(8)16-6-15-9;1-2-4-5-3-1/h2-5H,6H2,1H3,(H,12,13);5H,1-4H2/b3-2+;.
What are the key properties of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine?
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine has a molecular weight of 293.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine is sourced from PubChem (CID 155093301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).