(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide

C15H17NO4 — CID 115643334

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCC1(O)CCC1
InChIInChI=1S/C15H17NO4/c17-14(16-9-15(18)6-1-7-15)5-3-11-2-4-12-13(8-11)20-10-19-12/h2-5,8,18H,1,6-7,9-10H2,(H,16,17)/b5-3+
InChIKeyLUVIOTZAMVTTIJ-HWKANZROSA-N
MW275.30 g/mol
LogP1.46
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide (PubChem CID 115643334) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
PubChem CID115643334
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCC1(O)CCC1
InChIInChI=1S/C15H17NO4/c17-14(16-9-15(18)6-1-7-15)5-3-11-2-4-12-13(8-11)20-10-19-12/h2-5,8,18H,1,6-7,9-10H2,(H,16,17)/b5-3+
InChIKeyLUVIOTZAMVTTIJ-HWKANZROSA-N
XLogP1.46
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
3-(3,4-dichlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022002
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888
4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide
CID 90549798
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 77056779
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide
CID 51895170

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide (CID 115643334) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCC1(O)CCC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide?
The InChIKey is LUVIOTZAMVTTIJ-HWKANZROSA-N. The full InChI is InChI=1S/C15H17NO4/c17-14(16-9-15(18)6-1-7-15)5-3-11-2-4-12-13(8-11)20-10-19-12/h2-5,8,18H,1,6-7,9-10H2,(H,16,17)/b5-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide has a molecular weight of 275.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide is sourced from PubChem (CID 115643334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).