1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one

C22H31NO3 — CID 91918031

IUPAC1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC2(CC1)CC(OCC1CC1)CCO2
InChIInChI=1S/C22H31NO3/c24-21(9-8-18-4-2-1-3-5-18)23-13-11-22(12-14-23)16-20(10-15-26-22)25-17-19-6-7-19/h1-5,19-20H,6-17H2
InChIKeyMYTPHYGJLJWFGN-UHFFFAOYSA-N
MW357.49 g/mol
LogP3.59
Rot. Bonds6

About 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one

1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one (PubChem CID 91918031) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
PubChem CID91918031
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC2(CC1)CC(OCC1CC1)CCO2
InChIInChI=1S/C22H31NO3/c24-21(9-8-18-4-2-1-3-5-18)23-13-11-22(12-14-23)16-20(10-15-26-22)25-17-19-6-7-19/h1-5,19-20H,6-17H2
InChIKeyMYTPHYGJLJWFGN-UHFFFAOYSA-N
XLogP3.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutanoyl]pyrrolidine
CID 3795985
3-(2,2-dimethyloxan-4-yl)-3-phenyl-N,N-dipropylpropanamide
CID 2957681
2-(3-Fluorophenyl)-1-{1-oxa-9-azaspiro[5.5]undecan-9-YL}ethan-1-one
CID 110203850
3-Cyclopentyl-1-{4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-propanone
CID 91919171
2-Cyclohexyl-1-{4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-ethanone
CID 91919184
2-(2-Fluorophenyl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-YL]ethan-1-one
CID 91907732
2-(2-Fluorophenyl)-1-{4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-YL}ethan-1-one
CID 91917959
2-(3-Fluorophenyl)-1-{4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-YL}ethan-1-one
CID 91917976
1-[4-(Cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl]-2-(2-fluorophenyl)-1-ethanone
CID 91918009
[4-(Cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl](4-fluorophenyl)methanone
CID 91918025
[4-(Cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl](2-fluorophenyl)methanone
CID 91918027
[4-(Cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl](3-fluorophenyl)methanone
CID 91918028

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one (CID 91918031) is 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC2(CC1)CC(OCC1CC1)CCO2.
What is the InChIKey of 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one?
The InChIKey is MYTPHYGJLJWFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c24-21(9-8-18-4-2-1-3-5-18)23-13-11-22(12-14-23)16-20(10-15-26-22)25-17-19-6-7-19/h1-5,19-20H,6-17H2.
What are the key properties of 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one?
1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one has a molecular weight of 357.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 91918031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).