(2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C16H19ClFNO3 — CID 97196154

IUPAC(2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCC2(CC1)OCCC[C@@H]2O
InChIInChI=1S/C16H19ClFNO3/c17-13-10-11(18)3-4-12(13)15(21)19-7-5-16(6-8-19)14(20)2-1-9-22-16/h3-4,10,14,20H,1-2,5-9H2/t14-/m0/s1
InChIKeyYQWYFKWNGQNRGR-AWEZNQCLSA-N
MW327.78 g/mol
LogP2.63
Rot. Bonds1

About (2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

(2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 97196154) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID97196154
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name(2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCC2(CC1)OCCC[C@@H]2O
InChIInChI=1S/C16H19ClFNO3/c17-13-10-11(18)3-4-12(13)15(21)19-7-5-16(6-8-19)14(20)2-1-9-22-16/h3-4,10,14,20H,1-2,5-9H2/t14-/m0/s1
InChIKeyYQWYFKWNGQNRGR-AWEZNQCLSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-fluoro-2-methoxyphenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 124978825
2-(4-fluoro-2-methylphenyl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 124998798
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methoxyphenyl)methanone
CID 125000712
2-(2-chloro-6-fluorophenyl)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 72884255
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
4-(4-fluorophenyl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]butan-1-one
CID 97150225
4-(4-fluorophenyl)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)butan-1-one
CID 72926830
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 125021815
2-(3-fluorophenoxy)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97156389
2-(3-fluorophenoxy)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 72939846
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
(2,6-dimethyl-4-pyridinyl)-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 99930019

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 97196154) is (2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CCC2(CC1)OCCC[C@@H]2O.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is YQWYFKWNGQNRGR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c17-13-10-11(18)3-4-12(13)15(21)19-7-5-16(6-8-19)14(20)2-1-9-22-16/h3-4,10,14,20H,1-2,5-9H2/t14-/m0/s1.
What are the key properties of (2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
(2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 327.78 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 97196154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).