N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen

C15H33NO2 — CID 169193936

IUPACN-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen
SMILESCC.CC[C@@H](NC(=O)C[C@H]1CCOC1)C(C)(C)C.[H][H]
InChIInChI=1S/C13H25NO2.C2H6.H2/c1-5-11(13(2,3)4)14-12(15)8-10-6-7-16-9-10;1-2;/h10-11H,5-9H2,1-4H3,(H,14,15);1-2H3;1H/t10-,11-;;/m1../s1
InChIKeyKYNVBBQETOIGDL-IUDGJIIWSA-N
MW259.43 g/mol
LogP3.63
Rot. Bonds4

About N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen

N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen (PubChem CID 169193936) has the molecular formula C15H33NO2 and a molecular weight of 259.43 g/mol. Its IUPAC name is N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen
PubChem CID169193936
Molecular FormulaC15H33NO2
Molecular Weight259.43 g/mol
Exact Mass259.25
IUPAC NameN-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen
SMILESCC.CC[C@@H](NC(=O)C[C@H]1CCOC1)C(C)(C)C.[H][H]
InChIInChI=1S/C13H25NO2.C2H6.H2/c1-5-11(13(2,3)4)14-12(15)8-10-6-7-16-9-10;1-2;/h10-11H,5-9H2,1-4H3,(H,14,15);1-2H3;1H/t10-,11-;;/m1../s1
InChIKeyKYNVBBQETOIGDL-IUDGJIIWSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(methoxymethyl)-N-[2-[(3S)-oxolan-3-yl]ethyl]cyclobutane-1-carboxamide
CID 95146979
1-(methoxymethyl)-N-[2-(tetrahydrofuran-3-yl)ethyl]cyclobutanecarboxamide
CID 50982368
1-Methyl-8-oxa-2-azaspiro[4.5]decan-3-one
CID 66106090
2-(oxolan-3-yl)-N-propan-2-ylacetamide
CID 89934331
2,2-dimethyl-N-[2-(oxolan-3-yl)ethyl]propanamide
CID 104464078
N-ethyl-2-(oxolan-3-yl)acetamide
CID 126995096
N-propan-2-yl-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 130947496
ethane;N-methyl-2-(oxolan-3-yl)acetamide
CID 144385814
2,2-diethyl-4-[3-ethyl-1-(4-methylpentanoylamino)pentan-3-yl]oxy-N-propan-2-ylbutanamide;ethane
CID 145101125
2,2-dimethyl-N-[2-(5-oxooxolan-3-yl)ethyl]propanamide
CID 151568861
N-ethyl-2,4-dimethyl-5-(2,3,3,4,4-pentamethylpentan-2-yloxy)pentanamide
CID 166811137
N-[(3R)-2-methylpentan-3-yl]-2-(oxan-4-yl)acetamide;molecular hydrogen
CID 169194387

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen?
The IUPAC name of N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen (CID 169193936) is N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen.
What is the SMILES notation for N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen?
The canonical SMILES for N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen is CC.CC[C@@H](NC(=O)C[C@H]1CCOC1)C(C)(C)C.[H][H].
What is the InChIKey of N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen?
The InChIKey is KYNVBBQETOIGDL-IUDGJIIWSA-N. The full InChI is InChI=1S/C13H25NO2.C2H6.H2/c1-5-11(13(2,3)4)14-12(15)8-10-6-7-16-9-10;1-2;/h10-11H,5-9H2,1-4H3,(H,14,15);1-2H3;1H/t10-,11-;;/m1../s1.
What are the key properties of N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen?
N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen has a molecular weight of 259.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2,2-dimethylpentan-3-yl]-2-[(3R)-oxolan-3-yl]acetamide;ethane;molecular hydrogen is sourced from PubChem (CID 169193936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).