N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide

C20H27NO3 — CID 11782453

IUPACN-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide
SMILESC=CC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1C=C)N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C20H27NO3/c1-6-11-17(19-18(7-2)23-20(4,5)24-19)21(15(3)22)14-16-12-9-8-10-13-16/h6-10,12-13,17-19H,1-2,11,14H2,3-5H3/t17-,18+,19-/m0/s1
InChIKeyQGAOAXIJOYTDBK-OTWHNJEPSA-N
MW329.44 g/mol
LogP3.69
Rot. Bonds7

About N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide

N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide (PubChem CID 11782453) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide
PubChem CID11782453
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC NameN-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide
SMILESC=CC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1C=C)N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C20H27NO3/c1-6-11-17(19-18(7-2)23-20(4,5)24-19)21(15(3)22)14-16-12-9-8-10-13-16/h6-10,12-13,17-19H,1-2,11,14H2,3-5H3/t17-,18+,19-/m0/s1
InChIKeyQGAOAXIJOYTDBK-OTWHNJEPSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 134881147
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
1-fluorobutyl (4S,5R)-5-ethenyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 69571694
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 10733249
(3aS,4S,6R,6aR)-5-benzyl-4-ethenyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10989425
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 11065282
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 11076292
(2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one
CID 14133093
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 56651053

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide?
The IUPAC name of N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide (CID 11782453) is N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide.
What is the SMILES notation for N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide?
The canonical SMILES for N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide is C=CC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1C=C)N(Cc1ccccc1)C(C)=O.
What is the InChIKey of N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide?
The InChIKey is QGAOAXIJOYTDBK-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H27NO3/c1-6-11-17(19-18(7-2)23-20(4,5)24-19)21(15(3)22)14-16-12-9-8-10-13-16/h6-10,12-13,17-19H,1-2,11,14H2,3-5H3/t17-,18+,19-/m0/s1.
What are the key properties of N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide?
N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide has a molecular weight of 329.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide is sourced from PubChem (CID 11782453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).