1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone

C18H25NO5 — CID 163309558

IUPAC1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)cc1
InChIInChI=1S/C18H25NO5/c1-13-2-4-14(5-3-13)23-12-17(22)19-8-6-18(7-9-19)10-15(20)16(21)11-24-18/h2-5,15-16,20-21H,6-12H2,1H3/t15-,16+/m1/s1
InChIKeyGREJOYWJKWLRIK-CVEARBPZSA-N
MW335.40 g/mol
LogP0.88
Rot. Bonds3

About 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone

1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 163309558) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone
PubChem CID163309558
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)cc1
InChIInChI=1S/C18H25NO5/c1-13-2-4-14(5-3-13)23-12-17(22)19-8-6-18(7-9-19)10-15(20)16(21)11-24-18/h2-5,15-16,20-21H,6-12H2,1H3/t15-,16+/m1/s1
InChIKeyGREJOYWJKWLRIK-CVEARBPZSA-N
XLogP0.88
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 80706485
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 163310112
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
1-(4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-2-(4-methylphenoxy)ethanone
CID 171907543
1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea
CID 91909292
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-[4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 136522002
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 120929707
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
phenyl 4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110365947

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone (CID 163309558) is 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)cc1.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is GREJOYWJKWLRIK-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25NO5/c1-13-2-4-14(5-3-13)23-12-17(22)19-8-6-18(7-9-19)10-15(20)16(21)11-24-18/h2-5,15-16,20-21H,6-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone?
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 335.40 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 163309558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).