[(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate

C14H21NO3 — CID 163300811

IUPAC[(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate
SMILESCC(=O)O[C@@H](C1C=CC=CC1)[C@H](C)N(C)C(C)=O
InChIInChI=1S/C14H21NO3/c1-10(15(4)11(2)16)14(18-12(3)17)13-8-6-5-7-9-13/h5-8,10,13-14H,9H2,1-4H3/t10-,13?,14+/m0/s1
InChIKeyUXTPEWFJYKPKDG-WOPFXOFLSA-N
MW251.33 g/mol
LogP1.92
Rot. Bonds4

About [(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate

[(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate (PubChem CID 163300811) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate
PubChem CID163300811
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate
SMILESCC(=O)O[C@@H](C1C=CC=CC1)[C@H](C)N(C)C(C)=O
InChIInChI=1S/C14H21NO3/c1-10(15(4)11(2)16)14(18-12(3)17)13-8-6-5-7-9-13/h5-8,10,13-14H,9H2,1-4H3/t10-,13?,14+/m0/s1
InChIKeyUXTPEWFJYKPKDG-WOPFXOFLSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate with MolForge

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Related Compounds

N-Acetyl-pseudoephedrin
CID 129646982
O-acetyl-N-(8-acetoxypropyl)pseudoephedrine
CID 129820435
methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
CID 11436380
(4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one
CID 126595961
(4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-methyl-3-propanoyl-1,3-oxazolidin-2-one
CID 129067493
(4S,5R)-5-(3,6-dimethylcyclohexa-2,4-dien-1-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one
CID 137534960
(4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 166755280
Ethyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate
CID 54896259
Ethyl 2-[cyclohex-3-ene-1-carbonyl(methyl)amino]propanoate
CID 71854522
ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate
CID 96539758
ethyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate
CID 96539759
ethyl (2R)-2-[[(1S)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate
CID 96539760

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate?
The IUPAC name of [(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate (CID 163300811) is [(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate.
What is the SMILES notation for [(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate?
The canonical SMILES for [(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate is CC(=O)O[C@@H](C1C=CC=CC1)[C@H](C)N(C)C(C)=O.
What is the InChIKey of [(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate?
The InChIKey is UXTPEWFJYKPKDG-WOPFXOFLSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(15(4)11(2)16)14(18-12(3)17)13-8-6-5-7-9-13/h5-8,10,13-14H,9H2,1-4H3/t10-,13?,14+/m0/s1.
What are the key properties of [(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate?
[(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate has a molecular weight of 251.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate is sourced from PubChem (CID 163300811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).