(3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

C16H19F2NO3 — CID 97419415

IUPAC(3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESCO[C@H]1CO[C@@]2(CCCN(C(=O)c3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C16H19F2NO3/c1-21-12-8-16(22-9-12)5-2-6-19(10-16)15(20)11-3-4-13(17)14(18)7-11/h3-4,7,12H,2,5-6,8-10H2,1H3/t12-,16+/m1/s1
InChIKeyOQCSQUMOMZHLNT-WBMJQRKESA-N
MW311.33 g/mol
LogP2.37
Rot. Bonds2

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

(3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (PubChem CID 97419415) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
PubChem CID97419415
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name(3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESCO[C@H]1CO[C@@]2(CCCN(C(=O)c3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C16H19F2NO3/c1-21-12-8-16(22-9-12)5-2-6-19(10-16)15(20)11-3-4-13(17)14(18)7-11/h3-4,7,12H,2,5-6,8-10H2,1H3/t12-,16+/m1/s1
InChIKeyOQCSQUMOMZHLNT-WBMJQRKESA-N
XLogP2.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(3,4-difluorophenyl)methanone
CID 97419710
(4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97423053
[(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
[(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
[3-(cyclopropylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 131659686
[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(3-fluoro-4-methylphenyl)methanone
CID 97419936
(4-hydroxyphenyl)-[(3R,5R)-3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97395183
(3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl)-(1-methylindazol-3-yl)methanone
CID 134071274
[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone
CID 97419440
(2-fluorophenyl)-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97487255

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (CID 97419415) is (3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[(3R,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)c(F)c3)C2)C1.
What is the InChIKey of (3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The InChIKey is OQCSQUMOMZHLNT-WBMJQRKESA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-21-12-8-16(22-9-12)5-2-6-19(10-16)15(20)11-3-4-13(17)14(18)7-11/h3-4,7,12H,2,5-6,8-10H2,1H3/t12-,16+/m1/s1.
What are the key properties of (3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
(3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone has a molecular weight of 311.33 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is sourced from PubChem (CID 97419415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).