(4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

C17H22FNO3 — CID 97423053

IUPAC(4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESCO[C@@H]1CO[C@@]2(CCCN(C(=O)c3ccc(F)cc3C)C2)C1
InChIInChI=1S/C17H22FNO3/c1-12-8-13(18)4-5-15(12)16(20)19-7-3-6-17(11-19)9-14(21-2)10-22-17/h4-5,8,14H,3,6-7,9-11H2,1-2H3/t14-,17-/m0/s1
InChIKeyJVCRQSJZBRIZSI-YOEHRIQHSA-N
MW307.37 g/mol
LogP2.54
Rot. Bonds2

About (4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

(4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (PubChem CID 97423053) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
PubChem CID97423053
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name(4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESCO[C@@H]1CO[C@@]2(CCCN(C(=O)c3ccc(F)cc3C)C2)C1
InChIInChI=1S/C17H22FNO3/c1-12-8-13(18)4-5-15(12)16(20)19-7-3-6-17(11-19)9-14(21-2)10-22-17/h4-5,8,14H,3,6-7,9-11H2,1-2H3/t14-,17-/m0/s1
InChIKeyJVCRQSJZBRIZSI-YOEHRIQHSA-N
XLogP2.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419415
2-(4-fluoro-2-methylphenyl)-1-[(3S)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97477001
2-(4-fluoro-2-methylphenyl)-1-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97477002
[(3R,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 131688625
(2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867340
[(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-methoxynaphthalen-1-yl)methanone
CID 155986478
(2,4-dimethoxyphenyl)-[(3R,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 155876839
[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone
CID 97419649
(3,3-difluorocyclobutyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419661
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
(2-fluorophenyl)-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97487255
(4-fluoro-2-methylphenyl)-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418059

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The IUPAC name of (4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (CID 97423053) is (4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.
What is the SMILES notation for (4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The canonical SMILES for (4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is CO[C@@H]1CO[C@@]2(CCCN(C(=O)c3ccc(F)cc3C)C2)C1.
What is the InChIKey of (4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The InChIKey is JVCRQSJZBRIZSI-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-12-8-13(18)4-5-15(12)16(20)19-7-3-6-17(11-19)9-14(21-2)10-22-17/h4-5,8,14H,3,6-7,9-11H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of (4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
(4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone has a molecular weight of 307.37 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is sourced from PubChem (CID 97423053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).