methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate

C22H28N2O5 — CID 172665315

IUPACmethyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O
InChIInChI=1S/C22H28N2O5/c1-28-20(26)18-7-3-2-6-17(18)19(25)24-12-8-22(9-13-24)14-16(29-21(22)27)15-23-10-4-5-11-23/h2-3,6-7,16H,4-5,8-15H2,1H3
InChIKeyQBWBNQOTCKVQQQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.11
Rot. Bonds4

About methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate

methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate (PubChem CID 172665315) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate
PubChem CID172665315
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O
InChIInChI=1S/C22H28N2O5/c1-28-20(26)18-7-3-2-6-17(18)19(25)24-12-8-22(9-13-24)14-16(29-21(22)27)15-23-10-4-5-11-23/h2-3,6-7,16H,4-5,8-15H2,1H3
InChIKeyQBWBNQOTCKVQQQ-UHFFFAOYSA-N
XLogP2.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate with MolForge

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Related Compounds

8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667141
8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172659816
formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172909852
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
methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate
CID 172667547
formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912463
8-(2-indol-1-ylacetyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172670276
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-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669863
formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate
CID 172897109
8-(5-methoxy-2-methylpyridine-4-carbonyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172665856

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate?
The IUPAC name of methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate (CID 172665315) is methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate?
The canonical SMILES for methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.
What is the InChIKey of methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate?
The InChIKey is QBWBNQOTCKVQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-20(26)18-7-3-2-6-17(18)19(25)24-12-8-22(9-13-24)14-16(29-21(22)27)15-23-10-4-5-11-23/h2-3,6-7,16H,4-5,8-15H2,1H3.
What are the key properties of methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate?
methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate has a molecular weight of 400.48 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate is sourced from PubChem (CID 172665315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).