benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate

C28H33F3N2O4 — CID 142324864

IUPACbenzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCN(CCC1CC2(CCN(C(=O)OCc3ccccc3)CC2)C1)C(=O)[C@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H33F3N2O4/c1-32(24(34)27(36,28(29,30)31)23-10-6-3-7-11-23)15-12-22-18-26(19-22)13-16-33(17-14-26)25(35)37-20-21-8-4-2-5-9-21/h2-11,22,36H,12-20H2,1H3/t27-/m1/s1
InChIKeyULUPMPBCRHOLEA-HHHXNRCGSA-N
MW518.58 g/mol
LogP5.11
Rot. Bonds7

About benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate

benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 142324864) has the molecular formula C28H33F3N2O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID142324864
Molecular FormulaC28H33F3N2O4
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC Namebenzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCN(CCC1CC2(CCN(C(=O)OCc3ccccc3)CC2)C1)C(=O)[C@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H33F3N2O4/c1-32(24(34)27(36,28(29,30)31)23-10-6-3-7-11-23)15-12-22-18-26(19-22)13-16-33(17-14-26)25(35)37-20-21-8-4-2-5-9-21/h2-11,22,36H,12-20H2,1H3/t27-/m1/s1
InChIKeyULUPMPBCRHOLEA-HHHXNRCGSA-N
XLogP5.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 153291098
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86748633
benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 158773739
benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate
CID 165136917
benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 118639806
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate
CID 154873938
benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 71650616
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 142324864) is benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate is CN(CCC1CC2(CCN(C(=O)OCc3ccccc3)CC2)C1)C(=O)[C@](O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is ULUPMPBCRHOLEA-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H33F3N2O4/c1-32(24(34)27(36,28(29,30)31)23-10-6-3-7-11-23)15-12-22-18-26(19-22)13-16-33(17-14-26)25(35)37-20-21-8-4-2-5-9-21/h2-11,22,36H,12-20H2,1H3/t27-/m1/s1.
What are the key properties of benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate?
benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 518.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 142324864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).