(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

C19H24N2O3 — CID 58697188

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C19H24N2O3/c22-19(8-6-15-5-7-17-18(12-15)24-14-23-17)21-11-3-4-16(21)13-20-9-1-2-10-20/h5-8,12,16H,1-4,9-11,13-14H2/b8-6+/t16-/m0/s1
InChIKeyGCBBFLNMHUQNAX-BVBGJJFLSA-N
MW328.41 g/mol
LogP2.52
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 58697188) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID58697188
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C19H24N2O3/c22-19(8-6-15-5-7-17-18(12-15)24-14-23-17)21-11-3-4-16(21)13-20-9-1-2-10-20/h5-8,12,16H,1-4,9-11,13-14H2/b8-6+/t16-/m0/s1
InChIKeyGCBBFLNMHUQNAX-BVBGJJFLSA-N
XLogP2.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.52
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

3-(1,3-benzodioxol-5-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76903603
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 90897952
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 51095041
N,N-dimethyl-4-[(E)-3-oxo-3-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 86885395
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
tert-butyl (2S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 132990202
[4-[(E)-3-oxo-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 21049047
(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 131904981
3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 91209753
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 123641233

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 58697188) is (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is GCBBFLNMHUQNAX-BVBGJJFLSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-19(8-6-15-5-7-17-18(12-15)24-14-23-17)21-11-3-4-16(21)13-20-9-1-2-10-20/h5-8,12,16H,1-4,9-11,13-14H2/b8-6+/t16-/m0/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 328.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 58697188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).