1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone

C21H29NO4 — CID 97418240

IUPAC1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCC2(CC1)CO[C@H](COCC1CC1)C2
InChIInChI=1S/C21H29NO4/c23-20(15-25-18-4-2-1-3-5-18)22-10-8-21(9-11-22)12-19(26-16-21)14-24-13-17-6-7-17/h1-5,17,19H,6-16H2/t19-/m0/s1
InChIKeyFKLMLQGEJLMONL-IBGZPJMESA-N
MW359.47 g/mol
LogP2.89
Rot. Bonds7

About 1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone

1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone (PubChem CID 97418240) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone
PubChem CID97418240
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCC2(CC1)CO[C@H](COCC1CC1)C2
InChIInChI=1S/C21H29NO4/c23-20(15-25-18-4-2-1-3-5-18)22-10-8-21(9-11-22)12-19(26-16-21)14-24-13-17-6-7-17/h1-5,17,19H,6-16H2/t19-/m0/s1
InChIKeyFKLMLQGEJLMONL-IBGZPJMESA-N
XLogP2.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 97474658
1-[(3R)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-ethoxyethanone
CID 97418251
1-[(3S)-3-(ethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone
CID 97418153
2-(4-fluorophenoxy)-1-[3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 131651656
1-[(3R)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(dimethylamino)ethanone
CID 97418249
[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone
CID 131654766
[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131648091
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323
[(3R)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone
CID 97418203
[(3S)-3-(cyclopentylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(furan-2-yl)methanone
CID 97418282
2-methoxy-1-[(3S)-3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418410
1-[3-(ethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 131656240

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone (CID 97418240) is 1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCC2(CC1)CO[C@H](COCC1CC1)C2.
What is the InChIKey of 1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone?
The InChIKey is FKLMLQGEJLMONL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29NO4/c23-20(15-25-18-4-2-1-3-5-18)22-10-8-21(9-11-22)12-19(26-16-21)14-24-13-17-6-7-17/h1-5,17,19H,6-16H2/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone?
1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone has a molecular weight of 359.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone is sourced from PubChem (CID 97418240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).