8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C21H27ClN2O4 — CID 172659816

IUPAC8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O
InChIInChI=1S/C21H27ClN2O4/c1-27-18-5-4-15(22)12-17(18)19(25)24-10-6-21(7-11-24)13-16(28-20(21)26)14-23-8-2-3-9-23/h4-5,12,16H,2-3,6-11,13-14H2,1H3
InChIKeyDQAVRCWRMDRETR-UHFFFAOYSA-N
MW406.91 g/mol
LogP2.98
Rot. Bonds4

About 8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172659816) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is 8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172659816
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O
InChIInChI=1S/C21H27ClN2O4/c1-27-18-5-4-15(22)12-17(18)19(25)24-10-6-21(7-11-24)13-16(28-20(21)26)14-23-8-2-3-9-23/h4-5,12,16H,2-3,6-11,13-14H2,1H3
InChIKeyDQAVRCWRMDRETR-UHFFFAOYSA-N
XLogP2.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669863
methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate
CID 172665315
8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667141
8-(5-methoxy-2-methylpyridine-4-carbonyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172665856
8-(5-chlorofuran-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172668170
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methoxy-2-methylpyridine-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172910232
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
(5S)-2-(5-chloro-2-methoxybenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97140685
formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912463
8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912595
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-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 175643761

Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172659816) is 8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is COc1ccc(Cl)cc1C(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.
What is the InChIKey of 8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is DQAVRCWRMDRETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-27-18-5-4-15(22)12-17(18)19(25)24-10-6-21(7-11-24)13-16(28-20(21)26)14-23-8-2-3-9-23/h4-5,12,16H,2-3,6-11,13-14H2,1H3.
What are the key properties of 8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 406.91 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172659816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).