(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

C15H17NO4 — CID 10880337

IUPAC(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCC2)cc2c1OCO2
InChIInChI=1S/C15H17NO4/c1-18-12-8-11(9-13-15(12)20-10-19-13)4-5-14(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3/b5-4+
InChIKeyPPBMNVPPIVZDKM-SNAWJCMRSA-N
MW275.30 g/mol
LogP2.06
Rot. Bonds3

About (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 10880337) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID10880337
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCC2)cc2c1OCO2
InChIInChI=1S/C15H17NO4/c1-18-12-8-11(9-13-15(12)20-10-19-13)4-5-14(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3/b5-4+
InChIKeyPPBMNVPPIVZDKM-SNAWJCMRSA-N
XLogP2.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 16767189
(E)-1-[4-(dimethylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685229
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 55520869
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9448452
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 86014183

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 10880337) is (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCCC2)cc2c1OCO2.
What is the InChIKey of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is PPBMNVPPIVZDKM-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H17NO4/c1-18-12-8-11(9-13-15(12)20-10-19-13)4-5-14(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3/b5-4+.
What are the key properties of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 275.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 10880337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).