(Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one

C18H18N2O4 — CID 97449905

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCc1cc([C@@H]2CCCN2C(=O)/C=C\c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C18H18N2O4/c1-12-9-14(19-24-12)15-3-2-8-20(15)18(21)7-5-13-4-6-16-17(10-13)23-11-22-16/h4-7,9-10,15H,2-3,8,11H2,1H3/b7-5-/t15-/m0/s1
InChIKeyLVJRJJLLLNDXKN-PKYBCLHXSA-N
MW326.35 g/mol
LogP3.09
Rot. Bonds3

About (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one

(Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 97449905) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID97449905
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCc1cc([C@@H]2CCCN2C(=O)/C=C\c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C18H18N2O4/c1-12-9-14(19-24-12)15-3-2-8-20(15)18(21)7-5-13-4-6-16-17(10-13)23-11-22-16/h4-7,9-10,15H,2-3,8,11H2,1H3/b7-5-/t15-/m0/s1
InChIKeyLVJRJJLLLNDXKN-PKYBCLHXSA-N
XLogP3.09
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 50946008
tert-butyl (2S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 132990202
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-[(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
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 58697188
1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 172659064
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one
CID 122331683
1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 72686351
1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]pyridin-2-one
CID 172668075
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 43010826
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 94002536

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 97449905) is (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one is Cc1cc([C@@H]2CCCN2C(=O)/C=C\c2ccc3c(c2)OCO3)no1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LVJRJJLLLNDXKN-PKYBCLHXSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12-9-14(19-24-12)15-3-2-8-20(15)18(21)7-5-13-4-6-16-17(10-13)23-11-22-16/h4-7,9-10,15H,2-3,8,11H2,1H3/b7-5-/t15-/m0/s1.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one?
(Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 326.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 97449905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).