N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide

C18H25NO3 — CID 133267195

IUPACN-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide
SMILESCOC[C@@H]1[C@H](NC(=O)c2ccc(C(C)C)cc2)[C@H]2CCO[C@H]21
InChIInChI=1S/C18H25NO3/c1-11(2)12-4-6-13(7-5-12)18(20)19-16-14-8-9-22-17(14)15(16)10-21-3/h4-7,11,14-17H,8-10H2,1-3H3,(H,19,20)/t14-,15-,16-,17-/m1/s1
InChIKeyCFVKAGSJYZCRBF-QBPKDAKJSA-N
MW303.40 g/mol
LogP2.59
Rot. Bonds5

About N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide

N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide (PubChem CID 133267195) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide
PubChem CID133267195
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC NameN-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide
SMILESCOC[C@@H]1[C@H](NC(=O)c2ccc(C(C)C)cc2)[C@H]2CCO[C@H]21
InChIInChI=1S/C18H25NO3/c1-11(2)12-4-6-13(7-5-12)18(20)19-16-14-8-9-22-17(14)15(16)10-21-3/h4-7,11,14-17H,8-10H2,1-3H3,(H,19,20)/t14-,15-,16-,17-/m1/s1
InChIKeyCFVKAGSJYZCRBF-QBPKDAKJSA-N
XLogP2.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide (CID 133267195) is N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide is COC[C@@H]1[C@H](NC(=O)c2ccc(C(C)C)cc2)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide?
The InChIKey is CFVKAGSJYZCRBF-QBPKDAKJSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11(2)12-4-6-13(7-5-12)18(20)19-16-14-8-9-22-17(14)15(16)10-21-3/h4-7,11,14-17H,8-10H2,1-3H3,(H,19,20)/t14-,15-,16-,17-/m1/s1.
What are the key properties of N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide?
N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide has a molecular weight of 303.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 133267195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).