[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone

C21H29NO3 — CID 131648091

IUPAC[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)COC(COCC2CC2)C3)c1
InChIInChI=1S/C21H29NO3/c1-16-3-2-4-18(11-16)20(23)22-9-7-21(8-10-22)12-19(25-15-21)14-24-13-17-5-6-17/h2-4,11,17,19H,5-10,12-15H2,1H3
InChIKeyFLJKYRJIVAHEQZ-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.43
Rot. Bonds5

About [3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone

[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone (PubChem CID 131648091) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
PubChem CID131648091
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)COC(COCC2CC2)C3)c1
InChIInChI=1S/C21H29NO3/c1-16-3-2-4-18(11-16)20(23)22-9-7-21(8-10-22)12-19(25-15-21)14-24-13-17-5-6-17/h2-4,11,17,19H,5-10,12-15H2,1H3
InChIKeyFLJKYRJIVAHEQZ-UHFFFAOYSA-N
XLogP3.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678797
[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678719
[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-3-yl)methanone
CID 131657640
[(2S)-2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 97477256
[(3S)-3-(cyclopentylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(furan-2-yl)methanone
CID 97418282
[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone
CID 131654766
1-[(3R)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 97474658
1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone
CID 97418240
[(3R)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone
CID 97418203
1-[(3R)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(dimethylamino)ethanone
CID 97418249
1-[(3R)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-ethoxyethanone
CID 97418251
[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylphenyl)methanone
CID 91918024

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
The IUPAC name of [3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone (CID 131648091) is [3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC3(CC2)COC(COCC2CC2)C3)c1.
What is the InChIKey of [3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
The InChIKey is FLJKYRJIVAHEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-16-3-2-4-18(11-16)20(23)22-9-7-21(8-10-22)12-19(25-15-21)14-24-13-17-5-6-17/h2-4,11,17,19H,5-10,12-15H2,1H3.
What are the key properties of [3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone has a molecular weight of 343.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 131648091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).