(5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C21H31N3O2 — CID 95895378

IUPAC(5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCc1cccc(N2CCC(N3CCC[C@@]4(CN(C)C(=O)O4)C3)CC2)c1C
InChIInChI=1S/C21H31N3O2/c1-16-6-4-7-19(17(16)2)23-12-8-18(9-13-23)24-11-5-10-21(15-24)14-22(3)20(25)26-21/h4,6-7,18H,5,8-15H2,1-3H3/t21-/m1/s1
InChIKeyHULWWHSDXFSATG-OAQYLSRUSA-N
MW357.50 g/mol
LogP3.19
Rot. Bonds2

About (5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one

(5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 95895378) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID95895378
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCc1cccc(N2CCC(N3CCC[C@@]4(CN(C)C(=O)O4)C3)CC2)c1C
InChIInChI=1S/C21H31N3O2/c1-16-6-4-7-19(17(16)2)23-12-8-18(9-13-23)24-11-5-10-21(15-24)14-22(3)20(25)26-21/h4,6-7,18H,5,8-15H2,1-3H3/t21-/m1/s1
InChIKeyHULWWHSDXFSATG-OAQYLSRUSA-N
XLogP3.19
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95895377
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930343
2-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 63075904
(1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137340702
2-(2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929866
9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56906368
(5S)-N-(9H-fluoren-9-yl)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.5]decane-9-carboxamide
CID 126447552
(5S)-9-(4-amino-5-methylpyrimidin-2-yl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95876803
(5S)-9-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95719735
(5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95895034
(5R)-3-methyl-9-(4-pyrrolidin-1-ylbenzoyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99976442
N-[[1-[1-(2,3-dimethylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-2-hydroxyacetamide
CID 56708001

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 95895378) is (5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one is Cc1cccc(N2CCC(N3CCC[C@@]4(CN(C)C(=O)O4)C3)CC2)c1C.
What is the InChIKey of (5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is HULWWHSDXFSATG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-6-4-7-19(17(16)2)23-12-8-18(9-13-23)24-11-5-10-21(15-24)14-22(3)20(25)26-21/h4,6-7,18H,5,8-15H2,1-3H3/t21-/m1/s1.
What are the key properties of (5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
(5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 357.50 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 95895378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).