(4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

C17H23ClFNO3 — CID 135088387

IUPAC(4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESC[C@@]1(O)CCOC2(CCN(Cc3cc(F)cc(Cl)c3)CC2)[C@H]1O
InChIInChI=1S/C17H23ClFNO3/c1-16(22)4-7-23-17(15(16)21)2-5-20(6-3-17)11-12-8-13(18)10-14(19)9-12/h8-10,15,21-22H,2-7,11H2,1H3/t15-,16+/m0/s1
InChIKeyIIORGJGWGVGBSO-JKSUJKDBSA-N
MW343.83 g/mol
LogP2.35
Rot. Bonds2

About (4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

(4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 135088387) has the molecular formula C17H23ClFNO3 and a molecular weight of 343.83 g/mol. Its IUPAC name is (4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID135088387
Molecular FormulaC17H23ClFNO3
Molecular Weight343.83 g/mol
Exact Mass343.14
IUPAC Name(4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESC[C@@]1(O)CCOC2(CCN(Cc3cc(F)cc(Cl)c3)CC2)[C@H]1O
InChIInChI=1S/C17H23ClFNO3/c1-16(22)4-7-23-17(15(16)21)2-5-20(6-3-17)11-12-8-13(18)10-14(19)9-12/h8-10,15,21-22H,2-7,11H2,1H3/t15-,16+/m0/s1
InChIKeyIIORGJGWGVGBSO-JKSUJKDBSA-N
XLogP2.35
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid
CID 154918206
4-tert-butyl-1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidine
CID 118657687
1-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70775725
2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 163308338
(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 135119872
(5S,6S)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110156016
2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 135104074
6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid
CID 164691111
(4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 164691850
(4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 135111880
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 163306066
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 135088387) is (4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is C[C@@]1(O)CCOC2(CCN(Cc3cc(F)cc(Cl)c3)CC2)[C@H]1O.
What is the InChIKey of (4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is IIORGJGWGVGBSO-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23ClFNO3/c1-16(22)4-7-23-17(15(16)21)2-5-20(6-3-17)11-12-8-13(18)10-14(19)9-12/h8-10,15,21-22H,2-7,11H2,1H3/t15-,16+/m0/s1.
What are the key properties of (4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 343.83 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 135088387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).