8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C20H24F2N2O3 — CID 172667141

IUPAC8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(c1cccc(F)c1F)N1CCC2(CC1)CC(CN1CCCC1)OC2=O
InChIInChI=1S/C20H24F2N2O3/c21-16-5-3-4-15(17(16)22)18(25)24-10-6-20(7-11-24)12-14(27-19(20)26)13-23-8-1-2-9-23/h3-5,14H,1-2,6-13H2
InChIKeyQPEKGVYKIOMKBK-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.60
Rot. Bonds3

About 8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172667141) has the molecular formula C20H24F2N2O3 and a molecular weight of 378.42 g/mol. Its IUPAC name is 8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172667141
Molecular FormulaC20H24F2N2O3
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Name8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(c1cccc(F)c1F)N1CCC2(CC1)CC(CN1CCCC1)OC2=O
InChIInChI=1S/C20H24F2N2O3/c21-16-5-3-4-15(17(16)22)18(25)24-10-6-20(7-11-24)12-14(27-19(20)26)13-23-8-1-2-9-23/h3-5,14H,1-2,6-13H2
InChIKeyQPEKGVYKIOMKBK-UHFFFAOYSA-N
XLogP2.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate
CID 172665315
formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172909852
8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172659816
formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912463
8-(5-chlorofuran-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172668170
8-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667443
8-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172655687
8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669863
formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 172909926
8-(2-indol-1-ylacetyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172670276
8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172909805
8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912595

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172667141) is 8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is O=C(c1cccc(F)c1F)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.
What is the InChIKey of 8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is QPEKGVYKIOMKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O3/c21-16-5-3-4-15(17(16)22)18(25)24-10-6-20(7-11-24)12-14(27-19(20)26)13-23-8-1-2-9-23/h3-5,14H,1-2,6-13H2.
What are the key properties of 8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 378.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172667141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).