4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one

C14H28N2O3S — CID 116557871

IUPAC4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
SMILESCC(C)(C)NCCC(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H28N2O3S/c1-14(2,3)15-8-7-13(17)10-12-6-5-9-16(11-12)20(4,18)19/h12,15H,5-11H2,1-4H3
InChIKeyHUBQHYFJKKOGKN-UHFFFAOYSA-N
MW304.46 g/mol
LogP1.40
Rot. Bonds6

About 4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one

4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one (PubChem CID 116557871) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
PubChem CID116557871
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
SMILESCC(C)(C)NCCC(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H28N2O3S/c1-14(2,3)15-8-7-13(17)10-12-6-5-9-16(11-12)20(4,18)19/h12,15H,5-11H2,1-4H3
InChIKeyHUBQHYFJKKOGKN-UHFFFAOYSA-N
XLogP1.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]propan-2-amine
CID 79612453
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561
1-(ethylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 116562490
4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
CID 115784270
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 116556123
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-3-amine
CID 103746760
3-(dimethylamino)-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79610749
3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 116746747

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one?
The IUPAC name of 4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one (CID 116557871) is 4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one.
What is the SMILES notation for 4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one?
The canonical SMILES for 4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one is CC(C)(C)NCCC(=O)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one?
The InChIKey is HUBQHYFJKKOGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-14(2,3)15-8-7-13(17)10-12-6-5-9-16(11-12)20(4,18)19/h12,15H,5-11H2,1-4H3.
What are the key properties of 4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one?
4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one has a molecular weight of 304.46 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one is sourced from PubChem (CID 116557871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).