4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid

C20H28N2O4 — CID 70776773

IUPAC4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid
SMILESCC(C)CCN1CC2(CCN(Cc3ccc(C(=O)O)cc3)CC2)OC1=O
InChIInChI=1S/C20H28N2O4/c1-15(2)7-10-22-14-20(26-19(22)25)8-11-21(12-9-20)13-16-3-5-17(6-4-16)18(23)24/h3-6,15H,7-14H2,1-2H3,(H,23,24)
InChIKeyGAJWLMMRFKGWCF-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.22
Rot. Bonds6

About 4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid

4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid (PubChem CID 70776773) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid
PubChem CID70776773
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid
SMILESCC(C)CCN1CC2(CCN(Cc3ccc(C(=O)O)cc3)CC2)OC1=O
InChIInChI=1S/C20H28N2O4/c1-15(2)7-10-22-14-20(26-19(22)25)8-11-21(12-9-20)13-16-3-5-17(6-4-16)18(23)24/h3-6,15H,7-14H2,1-2H3,(H,23,24)
InChIKeyGAJWLMMRFKGWCF-UHFFFAOYSA-N
XLogP3.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid with MolForge

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Related Compounds

8-(1H-imidazol-2-ylmethyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70773746
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70746992
8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70707995
8-(2,3-difluoro-4-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70776815
3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70718372
4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765402
3-benzyl-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11993277
2-(9-benzyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl)acetic acid
CID 23435681
8-(1H-indole-2-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70760228
8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile
CID 91558624
3-[2-(dimethylamino)ethyl]-8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70720095
3-(3-methylbutyl)-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;dihydrochloride
CID 154895297

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid (CID 70776773) is 4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid is CC(C)CCN1CC2(CCN(Cc3ccc(C(=O)O)cc3)CC2)OC1=O.
What is the InChIKey of 4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid?
The InChIKey is GAJWLMMRFKGWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-15(2)7-10-22-14-20(26-19(22)25)8-11-21(12-9-20)13-16-3-5-17(6-4-16)18(23)24/h3-6,15H,7-14H2,1-2H3,(H,23,24).
What are the key properties of 4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid?
4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid has a molecular weight of 360.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid is sourced from PubChem (CID 70776773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).