(4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one

C20H26N2O5S — CID 162746090

IUPAC(4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)c1ccc(CC2CC3(C2)CN(C(=O)CC[C@@H]2COC(=O)N2)C3)cc1
InChIInChI=1S/C20H26N2O5S/c1-28(25,26)17-5-2-14(3-6-17)8-15-9-20(10-15)12-22(13-20)18(23)7-4-16-11-27-19(24)21-16/h2-3,5-6,15-16H,4,7-13H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyFGMZATUZSMJZJK-MRXNPFEDSA-N
MW406.50 g/mol
LogP1.76
Rot. Bonds6

About (4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one

(4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one (PubChem CID 162746090) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is (4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
PubChem CID162746090
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name(4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)c1ccc(CC2CC3(C2)CN(C(=O)CC[C@@H]2COC(=O)N2)C3)cc1
InChIInChI=1S/C20H26N2O5S/c1-28(25,26)17-5-2-14(3-6-17)8-15-9-20(10-15)12-22(13-20)18(23)7-4-16-11-27-19(24)21-16/h2-3,5-6,15-16H,4,7-13H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyFGMZATUZSMJZJK-MRXNPFEDSA-N
XLogP1.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]-1,3-oxazolidin-2-one
CID 162745930
2-[[2-[3-[(4R)-2-oxo-1,3-oxazolidin-4-yl]propanoyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzenesulfonamide
CID 162746102
(4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one
CID 165035056
(4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162745804
(4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one
CID 165062327
(4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162745753
4-[3-oxo-3-[3-(6-spiro[3.3]heptan-2-yl-3-pyridinyl)azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745535
(4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784906
(4R)-4-[3-oxo-3-[3-[4-(N-phenylanilino)phenyl]azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745729
4-[(4-methylsulfonylphenyl)methyl]piperidine;hydrochloride
CID 22676590
(4R)-4-(4-methylsulfonylphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184265
(4S)-4-[(4-aminophenyl)methyl]-1,3-oxazolidin-2-one;ethane
CID 143785043

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one (CID 162746090) is (4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one is CS(=O)(=O)c1ccc(CC2CC3(C2)CN(C(=O)CC[C@@H]2COC(=O)N2)C3)cc1.
What is the InChIKey of (4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one?
The InChIKey is FGMZATUZSMJZJK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-28(25,26)17-5-2-14(3-6-17)8-15-9-20(10-15)12-22(13-20)18(23)7-4-16-11-27-19(24)21-16/h2-3,5-6,15-16H,4,7-13H2,1H3,(H,21,24)/t16-/m1/s1.
What are the key properties of (4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one?
(4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one has a molecular weight of 406.50 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162746090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).