cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C21H30N2O3 — CID 124803779

IUPACcyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESO=C(C1CCC1)N1CCC2(CC1)OCC[C@H]2CCOCc1ccncc1
InChIInChI=1S/C21H30N2O3/c24-20(18-2-1-3-18)23-12-8-21(9-13-23)19(7-15-26-21)6-14-25-16-17-4-10-22-11-5-17/h4-5,10-11,18-19H,1-3,6-9,12-16H2/t19-/m1/s1
InChIKeyZMXLKUCJPURMNO-LJQANCHMSA-N
MW358.48 g/mol
LogP3.19
Rot. Bonds6

About cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 124803779) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID124803779
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Namecyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESO=C(C1CCC1)N1CCC2(CC1)OCC[C@H]2CCOCc1ccncc1
InChIInChI=1S/C21H30N2O3/c24-20(18-2-1-3-18)23-12-8-21(9-13-23)19(7-15-26-21)6-14-25-16-17-4-10-22-11-5-17/h4-5,10-11,18-19H,1-3,6-9,12-16H2/t19-/m1/s1
InChIKeyZMXLKUCJPURMNO-LJQANCHMSA-N
XLogP3.19
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124790316
1,2-oxazol-4-yl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124790945
[(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone
CID 124794370
8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
CID 133137089
1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155823446
4-[2-(pyridin-4-ylmethoxy)ethyl]-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 133141462
8-(cyclopropylmethyl)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859513
cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155862417
2-cyclopropyl-1-[(4S)-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 124791732
[4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155868641
(4-methylphenyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124822248
(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131654719

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 124803779) is cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is O=C(C1CCC1)N1CCC2(CC1)OCC[C@H]2CCOCc1ccncc1.
What is the InChIKey of cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is ZMXLKUCJPURMNO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-20(18-2-1-3-18)23-12-8-21(9-13-23)19(7-15-26-21)6-14-25-16-17-4-10-22-11-5-17/h4-5,10-11,18-19H,1-3,6-9,12-16H2/t19-/m1/s1.
What are the key properties of cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 358.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 124803779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).