tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate

C21H28FNO4 — CID 178046957

IUPACtert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CC3(CCN2C(=O)OC(C)(C)C)CC(F)C3)cc1
InChIInChI=1S/C21H28FNO4/c1-20(2,3)27-19(25)23-10-9-21(11-16(22)12-21)13-17(23)14-5-7-15(8-6-14)18(24)26-4/h5-8,16-17H,9-13H2,1-4H3/t16?,17-,21?/m0/s1
InChIKeyJIPBZMNJWCGNAV-BATSVXPKSA-N
MW377.46 g/mol
LogP4.66
Rot. Bonds2

About tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 178046957) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID178046957
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Nametert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CC3(CCN2C(=O)OC(C)(C)C)CC(F)C3)cc1
InChIInChI=1S/C21H28FNO4/c1-20(2,3)27-19(25)23-10-9-21(11-16(22)12-21)13-17(23)14-5-7-15(8-6-14)18(24)26-4/h5-8,16-17H,9-13H2,1-4H3/t16?,17-,21?/m0/s1
InChIKeyJIPBZMNJWCGNAV-BATSVXPKSA-N
XLogP4.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 166158744
tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate
CID 164536876
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178035558
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 177101453
tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163661065
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate
CID 71187444
tert-butyl (2R)-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate
CID 122530124

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 178046957) is tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate is COC(=O)c1ccc([C@@H]2CC3(CCN2C(=O)OC(C)(C)C)CC(F)C3)cc1.
What is the InChIKey of tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is JIPBZMNJWCGNAV-BATSVXPKSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-20(2,3)27-19(25)23-10-9-21(11-16(22)12-21)13-17(23)14-5-7-15(8-6-14)18(24)26-4/h5-8,16-17H,9-13H2,1-4H3/t16?,17-,21?/m0/s1.
What are the key properties of tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 377.46 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 178046957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).