2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide

C16H21NO4 — CID 91765257

IUPAC2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide
SMILESCOC[C@H]1[C@@H](NC(=O)c2cc(C)ccc2O)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H21NO4/c1-9-3-4-13(18)11(7-9)16(19)17-14-10-5-6-21-15(10)12(14)8-20-2/h3-4,7,10,12,14-15,18H,5-6,8H2,1-2H3,(H,17,19)/t10-,12-,14-,15-/m0/s1
InChIKeySSFTWAXGSIOOEV-LVGORTOPSA-N
MW291.35 g/mol
LogP1.48
Rot. Bonds4

About 2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide

2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide (PubChem CID 91765257) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide
PubChem CID91765257
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide
SMILESCOC[C@H]1[C@@H](NC(=O)c2cc(C)ccc2O)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H21NO4/c1-9-3-4-13(18)11(7-9)16(19)17-14-10-5-6-21-15(10)12(14)8-20-2/h3-4,7,10,12,14-15,18H,5-6,8H2,1-2H3,(H,17,19)/t10-,12-,14-,15-/m0/s1
InChIKeySSFTWAXGSIOOEV-LVGORTOPSA-N
XLogP1.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91760662
2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide
CID 133268206
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-oxo-1,2-oxazole-5-carboxamide
CID 133266446
N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-phenoxybenzamide
CID 133265551
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,6-dimethylpyrimidine-4-carboxamide
CID 133267242
2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91787561
N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide
CID 133267195
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 133267885
N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 133268786
5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
CID 91759619
4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91784239
3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91761164

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide?
The IUPAC name of 2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide (CID 91765257) is 2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide.
What is the SMILES notation for 2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide?
The canonical SMILES for 2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide is COC[C@H]1[C@@H](NC(=O)c2cc(C)ccc2O)[C@@H]2CCO[C@@H]21.
What is the InChIKey of 2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide?
The InChIKey is SSFTWAXGSIOOEV-LVGORTOPSA-N. The full InChI is InChI=1S/C16H21NO4/c1-9-3-4-13(18)11(7-9)16(19)17-14-10-5-6-21-15(10)12(14)8-20-2/h3-4,7,10,12,14-15,18H,5-6,8H2,1-2H3,(H,17,19)/t10-,12-,14-,15-/m0/s1.
What are the key properties of 2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide?
2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide has a molecular weight of 291.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide is sourced from PubChem (CID 91765257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).