1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one

C20H29NO3 — CID 118739774

IUPAC1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
SMILESCOCC1COCCC12CCN(C(=O)CCc1ccccc1)CC2
InChIInChI=1S/C20H29NO3/c1-23-15-18-16-24-14-11-20(18)9-12-21(13-10-20)19(22)8-7-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
InChIKeyPXNCNCSKMCZQAW-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.91
Rot. Bonds5

About 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one

1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one (PubChem CID 118739774) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
PubChem CID118739774
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
SMILESCOCC1COCCC12CCN(C(=O)CCc1ccccc1)CC2
InChIInChI=1S/C20H29NO3/c1-23-15-18-16-24-14-11-20(18)9-12-21(13-10-20)19(22)8-7-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
InChIKeyPXNCNCSKMCZQAW-UHFFFAOYSA-N
XLogP2.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one (CID 118739774) is 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one is COCC1COCCC12CCN(C(=O)CCc1ccccc1)CC2.
What is the InChIKey of 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one?
The InChIKey is PXNCNCSKMCZQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-23-15-18-16-24-14-11-20(18)9-12-21(13-10-20)19(22)8-7-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3.
What are the key properties of 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one?
1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one has a molecular weight of 331.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 118739774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).