2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone

C19H27NO3 — CID 99697772

IUPAC2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
SMILESCc1cc(OCC(=O)N2CC[C@]3(CCOC3)C2)ccc1C(C)C
InChIInChI=1S/C19H27NO3/c1-14(2)17-5-4-16(10-15(17)3)23-11-18(21)20-8-6-19(12-20)7-9-22-13-19/h4-5,10,14H,6-9,11-13H2,1-3H3/t19-/m0/s1
InChIKeyFVILTVXBRUVDJG-IBGZPJMESA-N
MW317.43 g/mol
LogP3.14
Rot. Bonds4

About 2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone

2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone (PubChem CID 99697772) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone.

Molecular Properties

Compound Name2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
PubChem CID99697772
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
SMILESCc1cc(OCC(=O)N2CC[C@]3(CCOC3)C2)ccc1C(C)C
InChIInChI=1S/C19H27NO3/c1-14(2)17-5-4-16(10-15(17)3)23-11-18(21)20-8-6-19(12-20)7-9-22-13-19/h4-5,10,14H,6-9,11-13H2,1-3H3/t19-/m0/s1
InChIKeyFVILTVXBRUVDJG-IBGZPJMESA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethylphenoxy)-1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone
CID 71854849
1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 134007939
4-[4-[2-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethoxy]phenyl]butan-2-one
CID 126779268
2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97120746
2-(3-methyl-4-propan-2-ylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119403032
N-cyclopropyl-2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]propanamide
CID 51299600
1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 55904195
2-(3-methyl-4-propan-2-ylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 35326706
2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997821
2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-N-propylacetamide
CID 134014558
(2-butan-2-yloxy-4-pyridinyl)-(2-oxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 84596637
2-[4-(hydroxymethyl)phenoxy]-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
CID 138035512

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone (CID 99697772) is 2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone.
What is the SMILES notation for 2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The canonical SMILES for 2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone is Cc1cc(OCC(=O)N2CC[C@]3(CCOC3)C2)ccc1C(C)C.
What is the InChIKey of 2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The InChIKey is FVILTVXBRUVDJG-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27NO3/c1-14(2)17-5-4-16(10-15(17)3)23-11-18(21)20-8-6-19(12-20)7-9-22-13-19/h4-5,10,14H,6-9,11-13H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone has a molecular weight of 317.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone is sourced from PubChem (CID 99697772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).