2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

C17H21ClFNO3 — CID 97197491

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCC2(CC1)OCCC[C@@H]2O
InChIInChI=1S/C17H21ClFNO3/c18-13-3-1-4-14(19)12(13)11-16(22)20-8-6-17(7-9-20)15(21)5-2-10-23-17/h1,3-4,15,21H,2,5-11H2/t15-/m0/s1
InChIKeyBVALDJQIFVNMSF-HNNXBMFYSA-N
MW341.81 g/mol
LogP2.55
Rot. Bonds2

About 2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 97197491) has the molecular formula C17H21ClFNO3 and a molecular weight of 341.81 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
PubChem CID97197491
Molecular FormulaC17H21ClFNO3
Molecular Weight341.81 g/mol
Exact Mass341.12
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCC2(CC1)OCCC[C@@H]2O
InChIInChI=1S/C17H21ClFNO3/c18-13-3-1-4-14(19)12(13)11-16(22)20-8-6-17(7-9-20)15(21)5-2-10-23-17/h1,3-4,15,21H,2,5-11H2/t15-/m0/s1
InChIKeyBVALDJQIFVNMSF-HNNXBMFYSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 72884255
2-(2-chloro-6-fluorophenyl)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 71806942
2-(2-chloro-6-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 78785496
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
2-(4-fluoro-2-methylphenyl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 124998798
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone
CID 162630901
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-naphthalen-2-ylethanone
CID 110156877
(2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97196154
2-(3-fluorophenoxy)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 72939846
2-(3-fluorophenoxy)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97156389
2,3-dihydro-1H-inden-2-yl-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 126430965

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (CID 97197491) is 2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCC2(CC1)OCCC[C@@H]2O.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is BVALDJQIFVNMSF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21ClFNO3/c18-13-3-1-4-14(19)12(13)11-16(22)20-8-6-17(7-9-20)15(21)5-2-10-23-17/h1,3-4,15,21H,2,5-11H2/t15-/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 341.81 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 97197491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).