[(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone

C14H18N2O4S — CID 118738514

IUPAC[(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone
SMILESCN1C[C@@H](O)[C@]2(CCN(C(=O)c3ccccc3)C2)S1(=O)=O
InChIInChI=1S/C14H18N2O4S/c1-15-9-12(17)14(21(15,19)20)7-8-16(10-14)13(18)11-5-3-2-4-6-11/h2-6,12,17H,7-10H2,1H3/t12-,14-/m1/s1
InChIKeyNMDRIGOQFDQFAN-TZMCWYRMSA-N
MW310.37 g/mol
LogP-0.09
Rot. Bonds1

About [(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone

[(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone (PubChem CID 118738514) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is [(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone
PubChem CID118738514
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name[(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone
SMILESCN1C[C@@H](O)[C@]2(CCN(C(=O)c3ccccc3)C2)S1(=O)=O
InChIInChI=1S/C14H18N2O4S/c1-15-9-12(17)14(21(15,19)20)7-8-16(10-14)13(18)11-5-3-2-4-6-11/h2-6,12,17H,7-10H2,1H3/t12-,14-/m1/s1
InChIKeyNMDRIGOQFDQFAN-TZMCWYRMSA-N
XLogP-0.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxy-4,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115269824
[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-phenylmethanone
CID 124819285
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
phenyl-[(1R,5R)-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 98177898
[(3R,4R)-4-hydroxy-1,3-dimethylpiperidin-4-yl]-phenylmethanone
CID 7377398
(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)-phenylmethanone
CID 117045638
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
(3-methoxyphenyl)-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 134078666
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
[(4S,5S)-4-methyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 146186278
2-benzoyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131638275
(4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol
CID 146182375

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone?
The IUPAC name of [(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone (CID 118738514) is [(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone.
What is the SMILES notation for [(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone?
The canonical SMILES for [(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone is CN1C[C@@H](O)[C@]2(CCN(C(=O)c3ccccc3)C2)S1(=O)=O.
What is the InChIKey of [(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone?
The InChIKey is NMDRIGOQFDQFAN-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-15-9-12(17)14(21(15,19)20)7-8-16(10-14)13(18)11-5-3-2-4-6-11/h2-6,12,17H,7-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of [(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone?
[(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone has a molecular weight of 310.37 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4-hydroxy-2-methyl-1,1-dioxo-1λ6-thia-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone is sourced from PubChem (CID 118738514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).