1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one

C16H28N2O5S — CID 124804224

IUPAC1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one
SMILESCOC[C@@H]1CN(C(C)=O)CC12CCN(C(=O)CCS(C)(=O)=O)CC2
InChIInChI=1S/C16H28N2O5S/c1-13(19)18-10-14(11-23-2)16(12-18)5-7-17(8-6-16)15(20)4-9-24(3,21)22/h14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyYPIWWZALNHXGLD-AWEZNQCLSA-N
MW360.48 g/mol
LogP0.15
Rot. Bonds5

About 1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one

1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one (PubChem CID 124804224) has the molecular formula C16H28N2O5S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one
PubChem CID124804224
Molecular FormulaC16H28N2O5S
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Name1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one
SMILESCOC[C@@H]1CN(C(C)=O)CC12CCN(C(=O)CCS(C)(=O)=O)CC2
InChIInChI=1S/C16H28N2O5S/c1-13(19)18-10-14(11-23-2)16(12-18)5-7-17(8-6-16)15(20)4-9-24(3,21)22/h14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyYPIWWZALNHXGLD-AWEZNQCLSA-N
XLogP0.15
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[8-(2-ethylsulfonylethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 131638591
1-[8-(cyclopent-3-ene-1-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91922119
1-[8-(furan-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91922112
1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91922136
1-[(4R)-4-(methoxymethyl)-8-(2-methoxypyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124800786
1-[(4S)-4-(methoxymethyl)-8-(naphthalen-1-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124802038
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 103726798
1-[8-[(3-fluoro-4-pyridinyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91922144
azetidin-3-yl-[8-(methoxymethyl)-6-azaspiro[3.4]octan-6-yl]methanone
CID 121204422
[(4R,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 125230055
1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
CID 107406453
3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 131900495

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one (CID 124804224) is 1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one is COC[C@@H]1CN(C(C)=O)CC12CCN(C(=O)CCS(C)(=O)=O)CC2.
What is the InChIKey of 1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is YPIWWZALNHXGLD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N2O5S/c1-13(19)18-10-14(11-23-2)16(12-18)5-7-17(8-6-16)15(20)4-9-24(3,21)22/h14H,4-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one?
1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 360.48 g/mol, XLogP of 0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 124804224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).