(3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C16H21ClFNO3 — CID 164688391

IUPAC(3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESO[C@@H]1CC2(CCN(Cc3ccc(Cl)c(F)c3)CC2)OC[C@@H]1O
InChIInChI=1S/C16H21ClFNO3/c17-12-2-1-11(7-13(12)18)9-19-5-3-16(4-6-19)8-14(20)15(21)10-22-16/h1-2,7,14-15,20-21H,3-6,8-10H2/t14-,15+/m1/s1
InChIKeyGIDQUBQRBOHWSX-CABCVRRESA-N
MW329.80 g/mol
LogP1.96
Rot. Bonds2

About (3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 164688391) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is (3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID164688391
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Name(3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESO[C@@H]1CC2(CCN(Cc3ccc(Cl)c(F)c3)CC2)OC[C@@H]1O
InChIInChI=1S/C16H21ClFNO3/c17-12-2-1-11(7-13(12)18)9-19-5-3-16(4-6-19)8-14(20)15(21)10-22-16/h1-2,7,14-15,20-21H,3-6,8-10H2/t14-,15+/m1/s1
InChIKeyGIDQUBQRBOHWSX-CABCVRRESA-N
XLogP1.96
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164693506
8-[(4-chloro-3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 113345091
(3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165417755
1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65064671
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 103887242
(4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97202354
1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine
CID 107887383
formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 166598531
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylazetidin-3-ol
CID 107886027
(3R)-8-[(4-fluorophenyl)methyl]-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371282
8-[[4-(difluoromethoxy)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
CID 74245813
(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165427198

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 164688391) is (3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is O[C@@H]1CC2(CCN(Cc3ccc(Cl)c(F)c3)CC2)OC[C@@H]1O.
What is the InChIKey of (3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is GIDQUBQRBOHWSX-CABCVRRESA-N. The full InChI is InChI=1S/C16H21ClFNO3/c17-12-2-1-11(7-13(12)18)9-19-5-3-16(4-6-19)8-14(20)15(21)10-22-16/h1-2,7,14-15,20-21H,3-6,8-10H2/t14-,15+/m1/s1.
What are the key properties of (3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 329.80 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 164688391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).