N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide

C17H22N2O4 — CID 91798171

IUPACN-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2NC(C)=O)c1
InChIInChI=1S/C17H22N2O4/c1-10(20)18-16-15(13-6-7-23-17(13)16)19-14(21)9-11-4-3-5-12(8-11)22-2/h3-5,8,13,15-17H,6-7,9H2,1-2H3,(H,18,20)(H,19,21)/t13-,15+,16-,17-/m1/s1
InChIKeyCGJVJNWMDGJNLZ-XLNGHYISSA-N
MW318.37 g/mol
LogP0.65
Rot. Bonds5

About N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide

N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide (PubChem CID 91798171) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide
PubChem CID91798171
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2NC(C)=O)c1
InChIInChI=1S/C17H22N2O4/c1-10(20)18-16-15(13-6-7-23-17(13)16)19-14(21)9-11-4-3-5-12(8-11)22-2/h3-5,8,13,15-17H,6-7,9H2,1-2H3,(H,18,20)(H,19,21)/t13-,15+,16-,17-/m1/s1
InChIKeyCGJVJNWMDGJNLZ-XLNGHYISSA-N
XLogP0.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-phenylmethoxyacetamide
CID 91765094
N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide
CID 133267427
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770
2-(3-methoxyphenyl)-N-[4-(methylamino)cyclohexyl]acetamide
CID 43653164
N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(3-methoxyphenyl)benzamide
CID 133266810
N-[2-(hydroxymethyl)cyclohexyl]-2-(3-methoxyphenyl)acetamide
CID 103798501
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-2-(3-methoxyphenyl)acetamide
CID 79698743
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-(3,4-dimethylphenyl)acetamide
CID 66194959
2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-N-[(3-methoxyphenyl)methyl]acetamide
CID 129426545
2-(3-methoxyphenyl)-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride
CID 120601993
acetamide;2-(3-methoxyphenyl)acetyl chloride
CID 158389550
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide
CID 91782509

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide (CID 91798171) is N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide is COc1cccc(CC(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2NC(C)=O)c1.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide?
The InChIKey is CGJVJNWMDGJNLZ-XLNGHYISSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10(20)18-16-15(13-6-7-23-17(13)16)19-14(21)9-11-4-3-5-12(8-11)22-2/h3-5,8,13,15-17H,6-7,9H2,1-2H3,(H,18,20)(H,19,21)/t13-,15+,16-,17-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide?
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide has a molecular weight of 318.37 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 91798171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).