tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate

C25H29FN2O4 — CID 59468939

IUPACtert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2ccc(OCc3ccccc3F)cc2)CC[C@@]12CCNC2=O
InChIInChI=1S/C25H29FN2O4/c1-24(2,3)32-23(30)28-21(12-13-25(28)14-15-27-22(25)29)17-8-10-19(11-9-17)31-16-18-6-4-5-7-20(18)26/h4-11,21H,12-16H2,1-3H3,(H,27,29)/t21-,25-/m0/s1
InChIKeyWZURZBDZOMWYHF-OFVILXPXSA-N
MW440.52 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate

tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate (PubChem CID 59468939) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
PubChem CID59468939
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Nametert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2ccc(OCc3ccccc3F)cc2)CC[C@@]12CCNC2=O
InChIInChI=1S/C25H29FN2O4/c1-24(2,3)32-23(30)28-21(12-13-25(28)14-15-27-22(25)29)17-8-10-19(11-9-17)31-16-18-6-4-5-7-20(18)26/h4-11,21H,12-16H2,1-3H3,(H,27,29)/t21-,25-/m0/s1
InChIKeyWZURZBDZOMWYHF-OFVILXPXSA-N
XLogP4.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59468906
1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
CID 90830067
tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 69157010
(5R,7R)-7-[4-[(2-fluorophenyl)methoxy]phenyl]-2,6-diazaspiro[4.5]decan-1-one;hydrochloride
CID 66700633
methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate
CID 71054465
tert-butyl (4S)-4-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155709971
(5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide
CID 134692551
(2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-N-methylpyrrolidine-2-carboxamide
CID 24983463
(2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 25064010
disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol
CID 159187501
(2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid
CID 87090165
(2S)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidin-1-ium-2-carboxamide
CID 164788192

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate (CID 59468939) is tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](c2ccc(OCc3ccccc3F)cc2)CC[C@@]12CCNC2=O.
What is the InChIKey of tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate?
The InChIKey is WZURZBDZOMWYHF-OFVILXPXSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-24(2,3)32-23(30)28-21(12-13-25(28)14-15-27-22(25)29)17-8-10-19(11-9-17)31-16-18-6-4-5-7-20(18)26/h4-11,21H,12-16H2,1-3H3,(H,27,29)/t21-,25-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate?
tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate is sourced from PubChem (CID 59468939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).