(E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one

C15H17NO3 — CID 25151508

IUPAC(E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESNC1(C(=O)/C=C/c2ccc3c(c2)OCO3)CCCC1
InChIInChI=1S/C15H17NO3/c16-15(7-1-2-8-15)14(17)6-4-11-3-5-12-13(9-11)19-10-18-12/h3-6,9H,1-2,7-8,10,16H2/b6-4+
InChIKeyLDHXFMFMVGJBNN-GQCTYLIASA-N
MW259.31 g/mol
LogP2.27
Rot. Bonds3

About (E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one

(E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 25151508) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID25151508
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESNC1(C(=O)/C=C/c2ccc3c(c2)OCO3)CCCC1
InChIInChI=1S/C15H17NO3/c16-15(7-1-2-8-15)14(17)6-4-11-3-5-12-13(9-11)19-10-18-12/h3-6,9H,1-2,7-8,10,16H2/b6-4+
InChIKeyLDHXFMFMVGJBNN-GQCTYLIASA-N
XLogP2.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.27
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

1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one
CID 175364449
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
CID 4537265
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643334
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 25151508) is (E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is NC1(C(=O)/C=C/c2ccc3c(c2)OCO3)CCCC1.
What is the InChIKey of (E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is LDHXFMFMVGJBNN-GQCTYLIASA-N. The full InChI is InChI=1S/C15H17NO3/c16-15(7-1-2-8-15)14(17)6-4-11-3-5-12-13(9-11)19-10-18-12/h3-6,9H,1-2,7-8,10,16H2/b6-4+.
What are the key properties of (E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 259.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 25151508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).