(5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C20H30N2O3 — CID 95897113

IUPAC(5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCN1C[C@@]2(CCCN(Cc3ccc(CCC(C)(C)O)cc3)C2)OC1=O
InChIInChI=1S/C20H30N2O3/c1-19(2,24)11-9-16-5-7-17(8-6-16)13-22-12-4-10-20(15-22)14-21(3)18(23)25-20/h5-8,24H,4,9-15H2,1-3H3/t20-/m1/s1
InChIKeyDQCBHRBMLGGGSN-HXUWFJFHSA-N
MW346.47 g/mol
LogP2.81
Rot. Bonds5

About (5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one

(5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 95897113) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID95897113
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCN1C[C@@]2(CCCN(Cc3ccc(CCC(C)(C)O)cc3)C2)OC1=O
InChIInChI=1S/C20H30N2O3/c1-19(2,24)11-9-16-5-7-17(8-6-16)13-22-12-4-10-20(15-22)14-21(3)18(23)25-20/h5-8,24H,4,9-15H2,1-3H3/t20-/m1/s1
InChIKeyDQCBHRBMLGGGSN-HXUWFJFHSA-N
XLogP2.81
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 70783768
(5R)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95868973
2-hydroxy-5-[[(5R)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]methyl]benzoic acid
CID 95874333
1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70770688
methyl 2-hydroxy-5-[(3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)methyl]benzoate
CID 56895309
9-[(9-ethylcarbazol-3-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56899200
9-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56912030
5-tert-butyl-4-[(3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)methyl]furan-2-carboxamide
CID 56914079
3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77082111
(5R)-9-[2-(4-chloropyrazol-1-yl)ethyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 124750783
(5S)-9-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95873408
9-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56900091

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 95897113) is (5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one is CN1C[C@@]2(CCCN(Cc3ccc(CCC(C)(C)O)cc3)C2)OC1=O.
What is the InChIKey of (5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is DQCBHRBMLGGGSN-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-19(2,24)11-9-16-5-7-17(8-6-16)13-22-12-4-10-20(15-22)14-21(3)18(23)25-20/h5-8,24H,4,9-15H2,1-3H3/t20-/m1/s1.
What are the key properties of (5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
(5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 346.47 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 95897113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).