[(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate

C18H23NO5 — CID 10806548

IUPAC[(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate
SMILESCOc1ccc([C@@H]2CC(=O)C[C@@H](COC(C)=O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C18H23NO5/c1-11(20)19-18-14(10-24-12(2)21)8-15(22)9-17(18)13-4-6-16(23-3)7-5-13/h4-7,14,17-18H,8-10H2,1-3H3,(H,19,20)/t14-,17-,18-/m0/s1
InChIKeyCOUMIHARQRIJRW-WBAXXEDZSA-N
MW333.38 g/mol
LogP1.83
Rot. Bonds5

About [(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate

[(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate (PubChem CID 10806548) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate
PubChem CID10806548
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate
SMILESCOc1ccc([C@@H]2CC(=O)C[C@@H](COC(C)=O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C18H23NO5/c1-11(20)19-18-14(10-24-12(2)21)8-15(22)9-17(18)13-4-6-16(23-3)7-5-13/h4-7,14,17-18H,8-10H2,1-3H3,(H,19,20)/t14-,17-,18-/m0/s1
InChIKeyCOUMIHARQRIJRW-WBAXXEDZSA-N
XLogP1.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate
CID 155882877
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
CID 11412792
2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 70747208
[5-acetamido-4-acetyloxy-6-(4-methoxyphenoxy)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 59863604
N-[(3S,4R)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70748948
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate
CID 98299110
tert-butyl N-[(2S,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]carbamate
CID 135251327
5-amino-4-(4-methoxyphenyl)-1-methylpiperidin-2-one
CID 83540319
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-2,3-dimethylcyclohexyl]acetamide
CID 165010410
N-[(6R,8aR)-8-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 163285644

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate?
The IUPAC name of [(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate (CID 10806548) is [(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate?
The canonical SMILES for [(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate is COc1ccc([C@@H]2CC(=O)C[C@@H](COC(C)=O)[C@@H]2NC(C)=O)cc1.
What is the InChIKey of [(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate?
The InChIKey is COUMIHARQRIJRW-WBAXXEDZSA-N. The full InChI is InChI=1S/C18H23NO5/c1-11(20)19-18-14(10-24-12(2)21)8-15(22)9-17(18)13-4-6-16(23-3)7-5-13/h4-7,14,17-18H,8-10H2,1-3H3,(H,19,20)/t14-,17-,18-/m0/s1.
What are the key properties of [(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate?
[(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate has a molecular weight of 333.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-2-acetamido-3-(4-methoxyphenyl)-5-oxocyclohexyl]methyl acetate is sourced from PubChem (CID 10806548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).