N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide

C16H19NO4 — CID 11300722

IUPACN-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide
SMILESCC1(C)OC[C@H](C/C=C/C(=O)NC(=O)c2ccccc2)O1
InChIInChI=1S/C16H19NO4/c1-16(2)20-11-13(21-16)9-6-10-14(18)17-15(19)12-7-4-3-5-8-12/h3-8,10,13H,9,11H2,1-2H3,(H,17,18,19)/b10-6+/t13-/m0/s1
InChIKeyWSWKOPZZFALEIR-PPOCWRSBSA-N
MW289.33 g/mol
LogP2.04
Rot. Bonds4

About N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide

N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide (PubChem CID 11300722) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide.

Molecular Properties

Compound NameN-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide
PubChem CID11300722
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC NameN-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide
SMILESCC1(C)OC[C@H](C/C=C/C(=O)NC(=O)c2ccccc2)O1
InChIInChI=1S/C16H19NO4/c1-16(2)20-11-13(21-16)9-6-10-14(18)17-15(19)12-7-4-3-5-8-12/h3-8,10,13H,9,11H2,1-2H3,(H,17,18,19)/b10-6+/t13-/m0/s1
InChIKeyWSWKOPZZFALEIR-PPOCWRSBSA-N
XLogP2.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.04
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

N-(1,4-dioxaspiro[4.4]nonan-2-ylmethyl)benzamide
CID 18583936
N-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]benzamide
CID 888641
N-(2-{[2,2-Bis(trifluoromethyl)-1,3-dioxolan-4-YL]methoxy}-1,1,1,3,3,3-hexafluoropropan-2-YL)benzamide
CID 46499720
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluorobenzamide
CID 103762470
propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate
CID 11312293
N-benzoyl-N-[3-[2-(5-hydroxyhex-2-enyl)-1,3-dioxolan-2-yl]propanoyl]benzamide
CID 85399579
N-[(E)-5-(methoxymethoxy)pent-2-enoyl]benzamide
CID 101361591
N,N'-((3aR,4S,7R,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydrobenzo[d][1,3]dioxole-4,7-diyl)dibenzamide (racemic)
CID 125462009
N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide
CID 134878707
N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide
CID 134878969
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide
CID 44758221
N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-4-(trifluoromethyl)benzamide
CID 60340501

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide?
The IUPAC name of N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide (CID 11300722) is N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide.
What is the SMILES notation for N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide?
The canonical SMILES for N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide is CC1(C)OC[C@H](C/C=C/C(=O)NC(=O)c2ccccc2)O1.
What is the InChIKey of N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide?
The InChIKey is WSWKOPZZFALEIR-PPOCWRSBSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2)20-11-13(21-16)9-6-10-14(18)17-15(19)12-7-4-3-5-8-12/h3-8,10,13H,9,11H2,1-2H3,(H,17,18,19)/b10-6+/t13-/m0/s1.
What are the key properties of N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide?
N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide has a molecular weight of 289.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoyl]benzamide is sourced from PubChem (CID 11300722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).