(5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C19H26N2O3 — CID 99936096

IUPAC(5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCC1(C)Cc2cc(CN3CCC[C@]4(CC3)CNC(=O)O4)ccc2O1
InChIInChI=1S/C19H26N2O3/c1-18(2)11-15-10-14(4-5-16(15)23-18)12-21-8-3-6-19(7-9-21)13-20-17(22)24-19/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,20,22)/t19-/m0/s1
InChIKeyCXNGPKNMGMGMEU-IBGZPJMESA-N
MW330.43 g/mol
LogP2.86
Rot. Bonds2

About (5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 99936096) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID99936096
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCC1(C)Cc2cc(CN3CCC[C@]4(CC3)CNC(=O)O4)ccc2O1
InChIInChI=1S/C19H26N2O3/c1-18(2)11-15-10-14(4-5-16(15)23-18)12-21-8-3-6-19(7-9-21)13-20-17(22)24-19/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,20,22)/t19-/m0/s1
InChIKeyCXNGPKNMGMGMEU-IBGZPJMESA-N
XLogP2.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 77081415
2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 74246970
8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
CID 74234956
1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
CID 56916128
(4R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
CID 95729180
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908504
1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidine-4-carboxamide
CID 126794663
(5S)-9-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724392
(5R)-9-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724391
(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 99931645
6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-ethoxy-6-azaspiro[3.4]octane
CID 126807038
9-[(5-phenylthiophen-2-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56912689

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 99936096) is (5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CC1(C)Cc2cc(CN3CCC[C@]4(CC3)CNC(=O)O4)ccc2O1.
What is the InChIKey of (5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is CXNGPKNMGMGMEU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N2O3/c1-18(2)11-15-10-14(4-5-16(15)23-18)12-21-8-3-6-19(7-9-21)13-20-17(22)24-19/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,20,22)/t19-/m0/s1.
What are the key properties of (5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 330.43 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 99936096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).