1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one

C12H23NO4S — CID 106736319

IUPAC1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one
SMILESCC1(C(=O)CCS(=O)(=O)C(C)(C)C)COCC1N
InChIInChI=1S/C12H23NO4S/c1-11(2,3)18(15,16)6-5-10(14)12(4)8-17-7-9(12)13/h9H,5-8,13H2,1-4H3
InChIKeyMDGXGBCXMWOCLV-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.52
Rot. Bonds4

About 1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one

1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one (PubChem CID 106736319) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one
PubChem CID106736319
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one
SMILESCC1(C(=O)CCS(=O)(=O)C(C)(C)C)COCC1N
InChIInChI=1S/C12H23NO4S/c1-11(2,3)18(15,16)6-5-10(14)12(4)8-17-7-9(12)13/h9H,5-8,13H2,1-4H3
InChIKeyMDGXGBCXMWOCLV-UHFFFAOYSA-N
XLogP0.52
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(Methylamino)oxolan-3-yl]-3-propan-2-ylsulfonylpropan-1-one
CID 106736292
3-Ethylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one
CID 106736293
3-Tert-butylsulfonyl-1-[4-(methylamino)oxolan-3-yl]propan-1-one
CID 106736294
1-[4-(Methylamino)oxolan-3-yl]-3-propylsulfonylpropan-1-one
CID 106736295
1-(4-Amino-3-methyloxolan-3-yl)-3-propan-2-ylsulfonylpropan-1-one
CID 106736317
1-(4-Amino-3-methyloxolan-3-yl)-3-ethylsulfonylpropan-1-one
CID 106736318
1-(4-Amino-3-methyloxolan-3-yl)-3-propylsulfonylpropan-1-one
CID 106736320
1-(3-Aminooxolan-3-yl)-3-propan-2-ylsulfonylpropan-1-one
CID 106736516
1-(3-Aminooxolan-3-yl)-3-ethylsulfonylpropan-1-one
CID 106736517
1-(3-Aminooxolan-3-yl)-3-tert-butylsulfonylpropan-1-one
CID 106736518
1-(3-Aminooxolan-3-yl)-3-propylsulfonylpropan-1-one
CID 106736519
1-(4-Aminooxolan-3-yl)-3-propan-2-ylsulfonylpropan-1-one
CID 106736615

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one?
The IUPAC name of 1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one (CID 106736319) is 1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one is CC1(C(=O)CCS(=O)(=O)C(C)(C)C)COCC1N.
What is the InChIKey of 1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one?
The InChIKey is MDGXGBCXMWOCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-11(2,3)18(15,16)6-5-10(14)12(4)8-17-7-9(12)13/h9H,5-8,13H2,1-4H3.
What are the key properties of 1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one?
1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one has a molecular weight of 277.39 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one is sourced from PubChem (CID 106736319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).