N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide

C18H23NO3 — CID 11098649

IUPACN-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide
SMILESCC(=O)N(Cc1ccccc1)[C@H]1CC=C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H23NO3/c1-13(20)19(12-14-8-5-4-6-9-14)15-10-7-11-16-17(15)22-18(2,3)21-16/h4-9,11,15-17H,10,12H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyPBZYQMAVGJZQFU-BBWFWOEESA-N
MW301.39 g/mol
LogP2.88
Rot. Bonds3

About N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide

N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide (PubChem CID 11098649) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide.

Molecular Properties

Compound NameN-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide
PubChem CID11098649
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC NameN-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide
SMILESCC(=O)N(Cc1ccccc1)[C@H]1CC=C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H23NO3/c1-13(20)19(12-14-8-5-4-6-9-14)15-10-7-11-16-17(15)22-18(2,3)21-16/h4-9,11,15-17H,10,12H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyPBZYQMAVGJZQFU-BBWFWOEESA-N
XLogP2.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.88
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
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
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
(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]-N-prop-2-enylbut-3-en-1-amine
CID 56651054
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine
CID 56651055
tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate
CID 102529015
N-{(1r,2r)-2-(allyloxy)cyclohexyl}-N-{(s)-1-phenylethyl}acetamide
CID 129861341
(Z,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enal
CID 134836022
ethyl (4R)-4-phenyl-2-[(2R,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 134907845
ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate
CID 138966865
(1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene
CID 162416170

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide?
The IUPAC name of N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide (CID 11098649) is N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide.
What is the SMILES notation for N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide?
The canonical SMILES for N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide is CC(=O)N(Cc1ccccc1)[C@H]1CC=C[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide?
The InChIKey is PBZYQMAVGJZQFU-BBWFWOEESA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(20)19(12-14-8-5-4-6-9-14)15-10-7-11-16-17(15)22-18(2,3)21-16/h4-9,11,15-17H,10,12H2,1-3H3/t15-,16+,17-/m0/s1.
What are the key properties of N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide?
N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide has a molecular weight of 301.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide is sourced from PubChem (CID 11098649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).