1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone

C21H30N2O3 — CID 125009214

IUPAC1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(C(=O)c3cccc(C)c3)CC2)C[C@@H](O)C1(C)C
InChIInChI=1S/C21H30N2O3/c1-15-6-5-7-17(12-15)19(26)22-10-8-21(9-11-22)13-18(25)20(3,4)23(14-21)16(2)24/h5-7,12,18,25H,8-11,13-14H2,1-4H3/t18-/m1/s1
InChIKeyVASUVWDZAAMBAJ-GOSISDBHSA-N
MW358.48 g/mol
LogP2.61
Rot. Bonds1

About 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone

1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone (PubChem CID 125009214) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
PubChem CID125009214
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(C(=O)c3cccc(C)c3)CC2)C[C@@H](O)C1(C)C
InChIInChI=1S/C21H30N2O3/c1-15-6-5-7-17(12-15)19(26)22-10-8-21(9-11-22)13-18(25)20(3,4)23(14-21)16(2)24/h5-7,12,18,25H,8-11,13-14H2,1-4H3/t18-/m1/s1
InChIKeyVASUVWDZAAMBAJ-GOSISDBHSA-N
XLogP2.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4R)-4-hydroxy-3,3-dimethyl-9-(pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 124985805
1-[4-hydroxy-3,3-dimethyl-9-(3-methyl-1,2-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 110156043
(4S)-2-methyl-9-(3-methylbenzoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97194947
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 124962828
1,3-dimethyl-8-(3-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27377653
[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678797
2,7-diazaspiro[4.4]nonan-2-yl-(3-methylphenyl)methanone
CID 82038241
[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678719
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131648091
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 125011492

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The IUPAC name of 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone (CID 125009214) is 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone is CC(=O)N1CC2(CCN(C(=O)c3cccc(C)c3)CC2)C[C@@H](O)C1(C)C.
What is the InChIKey of 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The InChIKey is VASUVWDZAAMBAJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15-6-5-7-17(12-15)19(26)22-10-8-21(9-11-22)13-18(25)20(3,4)23(14-21)16(2)24/h5-7,12,18,25H,8-11,13-14H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone has a molecular weight of 358.48 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone is sourced from PubChem (CID 125009214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).