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

C21H31NO3 — CID 97418632

IUPAC1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
SMILESCCOC[C@H]1COCCC12CCN(C(=O)CCc1ccccc1)CC2
InChIInChI=1S/C21H31NO3/c1-2-24-16-19-17-25-15-12-21(19)10-13-22(14-11-21)20(23)9-8-18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3/t19-/m0/s1
InChIKeyVZPCSWLWFJVHAR-IBGZPJMESA-N
MW345.48 g/mol
LogP3.30
Rot. Bonds6

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

1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one (PubChem CID 97418632) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
PubChem CID97418632
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
SMILESCCOC[C@H]1COCCC12CCN(C(=O)CCc1ccccc1)CC2
InChIInChI=1S/C21H31NO3/c1-2-24-16-19-17-25-15-12-21(19)10-13-22(14-11-21)20(23)9-8-18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3/t19-/m0/s1
InChIKeyVZPCSWLWFJVHAR-IBGZPJMESA-N
XLogP3.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dimethylamino)-1-[5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 131644047
1-[3-(ethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 131656240
[5-(cyclopropylmethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-phenylmethanone
CID 131658496
cyclohexen-1-yl-[(5R)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97418659
2-(2,3-dihydro-1H-inden-2-yl)-1-[(5R)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97418599
1-[(5R)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
CID 97418511
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825
5-(ethoxymethyl)-9-(quinolin-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 131663178
6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174466
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 135088400
2-(3-phenylpropanoyl)-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 118739581

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one (CID 97418632) is 1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one is CCOC[C@H]1COCCC12CCN(C(=O)CCc1ccccc1)CC2.
What is the InChIKey of 1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one?
The InChIKey is VZPCSWLWFJVHAR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-24-16-19-17-25-15-12-21(19)10-13-22(14-11-21)20(23)9-8-18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one?
1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one has a molecular weight of 345.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 97418632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).