(2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one

C16H31N3O4S — CID 97478819

IUPAC(2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCS(=O)(=O)N1CCC2(CC1)N[C@H](CC(C)C)C(=O)N2CCOC
InChIInChI=1S/C16H31N3O4S/c1-5-24(21,22)18-8-6-16(7-9-18)17-14(12-13(2)3)15(20)19(16)10-11-23-4/h13-14,17H,5-12H2,1-4H3/t14-/m1/s1
InChIKeyRWHMZKXJRMSDSB-CQSZACIVSA-N
MW361.51 g/mol
LogP0.62
Rot. Bonds7

About (2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one

(2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 97478819) has the molecular formula C16H31N3O4S and a molecular weight of 361.51 g/mol. Its IUPAC name is (2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID97478819
Molecular FormulaC16H31N3O4S
Molecular Weight361.51 g/mol
Exact Mass361.20
IUPAC Name(2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCS(=O)(=O)N1CCC2(CC1)N[C@H](CC(C)C)C(=O)N2CCOC
InChIInChI=1S/C16H31N3O4S/c1-5-24(21,22)18-8-6-16(7-9-18)17-14(12-13(2)3)15(20)19(16)10-11-23-4/h13-14,17H,5-12H2,1-4H3/t14-/m1/s1
InChIKeyRWHMZKXJRMSDSB-CQSZACIVSA-N
XLogP0.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478838
(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146507
(2S)-8-(cyclopentanecarbonyl)-4-ethyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93147550
(2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478821
4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823970
(2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146211
1-(2-methoxyethyl)-8-methylsulfonyl-1,8-diazaspiro[4.5]decan-2-one
CID 97493743
8-(furan-2-carbonyl)-4-(2-methylbutyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 42824576
8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 150952949
(2R)-8-(benzenesulfonyl)-2-benzyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146007
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
(5S)-9-cyclopropylsulfonyl-1-(2-methoxyethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 97484856

Frequently Asked Questions

What is the IUPAC name of (2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 97478819) is (2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one is CCS(=O)(=O)N1CCC2(CC1)N[C@H](CC(C)C)C(=O)N2CCOC.
What is the InChIKey of (2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is RWHMZKXJRMSDSB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H31N3O4S/c1-5-24(21,22)18-8-6-16(7-9-18)17-14(12-13(2)3)15(20)19(16)10-11-23-4/h13-14,17H,5-12H2,1-4H3/t14-/m1/s1.
What are the key properties of (2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
(2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 361.51 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 97478819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).