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

C13H21NO3 — CID 102576535

IUPACN-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide
SMILESC=CC[C@H](NC(C)=O)[C@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C13H21NO3/c1-6-8-10(14-9(3)15)12-11(7-2)16-13(4,5)17-12/h6-7,10-12H,1-2,8H2,3-5H3,(H,14,15)/t10-,11+,12+/m0/s1
InChIKeyCBXBTAGKVCZNCQ-QJPTWQEYSA-N
MW239.31 g/mol
LogP1.77
Rot. Bonds5

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

N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide (PubChem CID 102576535) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide
PubChem CID102576535
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC NameN-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide
SMILESC=CC[C@H](NC(C)=O)[C@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C13H21NO3/c1-6-8-10(14-9(3)15)12-11(7-2)16-13(4,5)17-12/h6-7,10-12H,1-2,8H2,3-5H3,(H,14,15)/t10-,11+,12+/m0/s1
InChIKeyCBXBTAGKVCZNCQ-QJPTWQEYSA-N
XLogP1.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102435933
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol
CID 132600131
(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 101190281
N-(1-acetamidobut-3-enyl)acetamide
CID 88635946
1-[(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 126711987
(1R)-1-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102402641
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25265902
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide
CID 59953192
benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate
CID 102450773
4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate
CID 132917848
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 166449162

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide?
The IUPAC name of N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide (CID 102576535) is N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide?
The canonical SMILES for N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide is C=CC[C@H](NC(C)=O)[C@H]1OC(C)(C)O[C@@H]1C=C.
What is the InChIKey of N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide?
The InChIKey is CBXBTAGKVCZNCQ-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-8-10(14-9(3)15)12-11(7-2)16-13(4,5)17-12/h6-7,10-12H,1-2,8H2,3-5H3,(H,14,15)/t10-,11+,12+/m0/s1.
What are the key properties of N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide?
N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide has a molecular weight of 239.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide is sourced from PubChem (CID 102576535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).