formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C21H28N2O6 — CID 172912463

IUPACformic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(c1cccc(O)c1)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO
InChIInChI=1S/C20H26N2O4.CH2O2/c23-16-5-3-4-15(12-16)18(24)22-10-6-20(7-11-22)13-17(26-19(20)25)14-21-8-1-2-9-21;2-1-3/h3-5,12,17,23H,1-2,6-11,13-14H2;1H,(H,2,3)
InChIKeyRAXJADNATNIBSC-UHFFFAOYSA-N
MW404.46 g/mol
LogP1.73
Rot. Bonds3

About formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172912463) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Nameformic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172912463
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Nameformic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(c1cccc(O)c1)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO
InChIInChI=1S/C20H26N2O4.CH2O2/c23-16-5-3-4-15(12-16)18(24)22-10-6-20(7-11-22)13-17(26-19(20)25)14-21-8-1-2-9-21;2-1-3/h3-5,12,17,23H,1-2,6-11,13-14H2;1H,(H,2,3)
InChIKeyRAXJADNATNIBSC-UHFFFAOYSA-N
XLogP1.73
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172909852
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(1H-indole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172897382
formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172896975
8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912595
8-(5-chlorofuran-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172668170
8-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172655687
8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172909805
N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]cyclopentanecarboxamide;formic acid
CID 172912528
formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172910485
8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172659816
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912174
8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172911262

Frequently Asked Questions

What is the IUPAC name of formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172912463) is formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is O=C(c1cccc(O)c1)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO.
What is the InChIKey of formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is RAXJADNATNIBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4.CH2O2/c23-16-5-3-4-15(12-16)18(24)22-10-6-20(7-11-22)13-17(26-19(20)25)14-21-8-1-2-9-21;2-1-3/h3-5,12,17,23H,1-2,6-11,13-14H2;1H,(H,2,3).
What are the key properties of formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 404.46 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172912463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).