[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone

C17H27N3O3 — CID 97474457

IUPAC[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCCOC[C@H]1COCCC12CCN(C(=O)c1ccn(C)n1)CC2
InChIInChI=1S/C17H27N3O3/c1-3-22-12-14-13-23-11-7-17(14)5-9-20(10-6-17)16(21)15-4-8-19(2)18-15/h4,8,14H,3,5-7,9-13H2,1-2H3/t14-/m0/s1
InChIKeyNEVQGKVPPWKUPY-AWEZNQCLSA-N
MW321.42 g/mol
LogP1.72
Rot. Bonds4

About [(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone

[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 97474457) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID97474457
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCCOC[C@H]1COCCC12CCN(C(=O)c1ccn(C)n1)CC2
InChIInChI=1S/C17H27N3O3/c1-3-22-12-14-13-23-11-7-17(14)5-9-20(10-6-17)16(21)15-4-8-19(2)18-15/h4,8,14H,3,5-7,9-13H2,1-2H3/t14-/m0/s1
InChIKeyNEVQGKVPPWKUPY-AWEZNQCLSA-N
XLogP1.72
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexen-1-yl-[(5R)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97418659
2-(dimethylamino)-1-[5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 131644047
1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
CID 97418632
[(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone
CID 97418532
2-(cyclohexen-1-yl)-1-[5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 118738883
[5-(cyclopropylmethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-phenylmethanone
CID 131658496
[5-(cyclopropylmethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methyl-3-pyridinyl)methanone
CID 131660406
[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone
CID 131648665
(5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97418617
[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-3-yl)methanone
CID 131657640
[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-3-yl)methanone
CID 133142265
[(5R)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 97418517

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone (CID 97474457) is [(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone is CCOC[C@H]1COCCC12CCN(C(=O)c1ccn(C)n1)CC2.
What is the InChIKey of [(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is NEVQGKVPPWKUPY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-3-22-12-14-13-23-11-7-17(14)5-9-20(10-6-17)16(21)15-4-8-19(2)18-15/h4,8,14H,3,5-7,9-13H2,1-2H3/t14-/m0/s1.
What are the key properties of [(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone?
[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 321.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 97474457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).