N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide

C11H21N3O4S — CID 91797963

IUPACN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)CNS(C)(=O)=O)[C@H]2CCO[C@H]21
InChIInChI=1S/C11H21N3O4S/c1-14(2)10-9(7-4-5-18-11(7)10)13-8(15)6-12-19(3,16)17/h7,9-12H,4-6H2,1-3H3,(H,13,15)/t7-,9+,10-,11-/m1/s1
InChIKeyNYOJMVOTEPEFKL-APHKKCJPSA-N
MW291.37 g/mol
LogP-1.63
Rot. Bonds5

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

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide (PubChem CID 91797963) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide
PubChem CID91797963
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)CNS(C)(=O)=O)[C@H]2CCO[C@H]21
InChIInChI=1S/C11H21N3O4S/c1-14(2)10-9(7-4-5-18-11(7)10)13-8(15)6-12-19(3,16)17/h7,9-12H,4-6H2,1-3H3,(H,13,15)/t7-,9+,10-,11-/m1/s1
InChIKeyNYOJMVOTEPEFKL-APHKKCJPSA-N
XLogP-1.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide (CID 91797963) is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide is CN(C)[C@@H]1[C@@H](NC(=O)CNS(C)(=O)=O)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide?
The InChIKey is NYOJMVOTEPEFKL-APHKKCJPSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-14(2)10-9(7-4-5-18-11(7)10)13-8(15)6-12-19(3,16)17/h7,9-12H,4-6H2,1-3H3,(H,13,15)/t7-,9+,10-,11-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide?
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide has a molecular weight of 291.37 g/mol, XLogP of -1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide is sourced from PubChem (CID 91797963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).