3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

C20H31N3O6 — CID 172911380

IUPAC3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESCC(C)Cc1cc(C(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)on1.O=CO
InChIInChI=1S/C19H29N3O4.CH2O2/c1-13(2)9-14-10-16(26-20-14)17(23)22-7-5-19(6-8-22)11-15(12-21(3)4)25-18(19)24;2-1-3/h10,13,15H,5-9,11-12H2,1-4H3;1H,(H,2,3)
InChIKeyCYGMGEQSTHMHMC-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.67
Rot. Bonds5

About 3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 172911380) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
PubChem CID172911380
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Name3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESCC(C)Cc1cc(C(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)on1.O=CO
InChIInChI=1S/C19H29N3O4.CH2O2/c1-13(2)9-14-10-16(26-20-14)17(23)22-7-5-19(6-8-22)11-15(12-21(3)4)25-18(19)24;2-1-3/h10,13,15H,5-9,11-12H2,1-4H3;1H,(H,2,3)
InChIKeyCYGMGEQSTHMHMC-UHFFFAOYSA-N
XLogP1.67
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(dimethylamino)methyl]-8-(5-hydroxypyridine-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912609
3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912848
8-benzoyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172663672
3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910048
3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910356
7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid
CID 172912347
3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910451
3-[(dimethylamino)methyl]-8-(1H-indazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172664716
3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172666497
3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172657954
8-[2-(difluoromethoxy)benzoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172666588
N-[4-chloro-3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]acetamide
CID 172674247

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The IUPAC name of 3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (CID 172911380) is 3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is CC(C)Cc1cc(C(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)on1.O=CO.
What is the InChIKey of 3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The InChIKey is CYGMGEQSTHMHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4.CH2O2/c1-13(2)9-14-10-16(26-20-14)17(23)22-7-5-19(6-8-22)11-15(12-21(3)4)25-18(19)24;2-1-3/h10,13,15H,5-9,11-12H2,1-4H3;1H,(H,2,3).
What are the key properties of 3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 409.48 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 172911380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).