(3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C18H25F2NO4 — CID 135088996

IUPAC(3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCOc1cc(F)c(CN2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)c(F)c1
InChIInChI=1S/C18H25F2NO4/c1-17(23)11-18(25-10-16(17)22)3-5-21(6-4-18)9-13-14(19)7-12(24-2)8-15(13)20/h7-8,16,22-23H,3-6,9-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyQNGJFKSXIBIPRX-IRXDYDNUSA-N
MW357.40 g/mol
LogP1.84
Rot. Bonds3

About (3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 135088996) has the molecular formula C18H25F2NO4 and a molecular weight of 357.40 g/mol. Its IUPAC name is (3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID135088996
Molecular FormulaC18H25F2NO4
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Name(3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCOc1cc(F)c(CN2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)c(F)c1
InChIInChI=1S/C18H25F2NO4/c1-17(23)11-18(25-10-16(17)22)3-5-21(6-4-18)9-13-14(19)7-12(24-2)8-15(13)20/h7-8,16,22-23H,3-6,9-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyQNGJFKSXIBIPRX-IRXDYDNUSA-N
XLogP1.84
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164694106
(3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135119088
2-[4-[[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenoxy]acetamide
CID 164689659
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
CID 163311412
(3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 163310131
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
CID 163305287
(3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164691544
formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 154916032
(3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164699018
(3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 135113056
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 135090406
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
CID 135095040

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 135088996) is (3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is COc1cc(F)c(CN2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)c(F)c1.
What is the InChIKey of (3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is QNGJFKSXIBIPRX-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25F2NO4/c1-17(23)11-18(25-10-16(17)22)3-5-21(6-4-18)9-13-14(19)7-12(24-2)8-15(13)20/h7-8,16,22-23H,3-6,9-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 357.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 135088996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).