ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen

C14H30N2O2 — CID 163271238

IUPACethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen
SMILESCC.CC(=O)N[C@H](CN1C[C@H]2CC1CO2)C(C)C.[H][H]
InChIInChI=1S/C12H22N2O2.C2H6.H2/c1-8(2)12(13-9(3)15)6-14-5-11-4-10(14)7-16-11;1-2;/h8,10-12H,4-7H2,1-3H3,(H,13,15);1-2H3;1H/t10?,11-,12-;;/m1../s1
InChIKeyNHSAFYOZHJYQFI-DEFLXECVSA-N
MW258.41 g/mol
LogP1.89
Rot. Bonds4

About ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen

ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen (PubChem CID 163271238) has the molecular formula C14H30N2O2 and a molecular weight of 258.41 g/mol. Its IUPAC name is ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen
PubChem CID163271238
Molecular FormulaC14H30N2O2
Molecular Weight258.41 g/mol
Exact Mass258.23
IUPAC Nameethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen
SMILESCC.CC(=O)N[C@H](CN1C[C@H]2CC1CO2)C(C)C.[H][H]
InChIInChI=1S/C12H22N2O2.C2H6.H2/c1-8(2)12(13-9(3)15)6-14-5-11-4-10(14)7-16-11;1-2;/h8,10-12H,4-7H2,1-3H3,(H,13,15);1-2H3;1H/t10?,11-,12-;;/m1../s1
InChIKeyNHSAFYOZHJYQFI-DEFLXECVSA-N
XLogP1.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen?
The IUPAC name of ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen (CID 163271238) is ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen.
What is the SMILES notation for ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen?
The canonical SMILES for ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen is CC.CC(=O)N[C@H](CN1C[C@H]2CC1CO2)C(C)C.[H][H].
What is the InChIKey of ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen?
The InChIKey is NHSAFYOZHJYQFI-DEFLXECVSA-N. The full InChI is InChI=1S/C12H22N2O2.C2H6.H2/c1-8(2)12(13-9(3)15)6-14-5-11-4-10(14)7-16-11;1-2;/h8,10-12H,4-7H2,1-3H3,(H,13,15);1-2H3;1H/t10?,11-,12-;;/m1../s1.
What are the key properties of ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen?
ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen has a molecular weight of 258.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2S)-3-methyl-1-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]acetamide;molecular hydrogen is sourced from PubChem (CID 163271238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).