N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide

C12H22N2O2 — CID 167035165

IUPACN-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide
SMILESCC(=O)N[C@H](CN1C[C@H]2C[C@@H]1CO2)C(C)C
InChIInChI=1S/C12H22N2O2/c1-8(2)12(13-9(3)15)6-14-5-11-4-10(14)7-16-11/h8,10-12H,4-7H2,1-3H3,(H,13,15)/t10-,11-,12-/m1/s1
InChIKeyDEJPRKGVXNIYJK-IJLUTSLNSA-N
MW226.32 g/mol
LogP0.62
Rot. Bonds4

About N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide

N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide (PubChem CID 167035165) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide
PubChem CID167035165
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC NameN-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide
SMILESCC(=O)N[C@H](CN1C[C@H]2C[C@@H]1CO2)C(C)C
InChIInChI=1S/C12H22N2O2/c1-8(2)12(13-9(3)15)6-14-5-11-4-10(14)7-16-11/h8,10-12H,4-7H2,1-3H3,(H,13,15)/t10-,11-,12-/m1/s1
InChIKeyDEJPRKGVXNIYJK-IJLUTSLNSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide?
The IUPAC name of N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide (CID 167035165) is N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide is CC(=O)N[C@H](CN1C[C@H]2C[C@@H]1CO2)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide?
The InChIKey is DEJPRKGVXNIYJK-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-8(2)12(13-9(3)15)6-14-5-11-4-10(14)7-16-11/h8,10-12H,4-7H2,1-3H3,(H,13,15)/t10-,11-,12-/m1/s1.
What are the key properties of N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide?
N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide has a molecular weight of 226.32 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide is sourced from PubChem (CID 167035165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).