ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate

C27H37NO5S — CID 10005694

IUPACethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCOC(=O)C[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIInChI=1S/C27H37NO5S/c1-4-33-23(29)18-27(30)17-21-10-12-26(27,24(21,2)3)19-34(31,32)28-15-13-25(14-16-28)11-9-20-7-5-6-8-22(20)25/h5-9,11,21,30H,4,10,12-19H2,1-3H3/t21-,26+,27+/m1/s1
InChIKeyDWZVOJWWZJSZCS-AIGMYPEUSA-N
MW487.66 g/mol
LogP3.89
Rot. Bonds6

About ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate

ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 10005694) has the molecular formula C27H37NO5S and a molecular weight of 487.66 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID10005694
Molecular FormulaC27H37NO5S
Molecular Weight487.66 g/mol
Exact Mass487.24
IUPAC Nameethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCOC(=O)C[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIInChI=1S/C27H37NO5S/c1-4-33-23(29)18-27(30)17-21-10-12-26(27,24(21,2)3)19-34(31,32)28-15-13-25(14-16-28)11-9-20-7-5-6-8-22(20)25/h5-9,11,21,30H,4,10,12-19H2,1-3H3/t21-,26+,27+/m1/s1
InChIKeyDWZVOJWWZJSZCS-AIGMYPEUSA-N
XLogP3.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.66
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Related Compounds

L 366509
CID 3083288
CID 9981665
CID 9981665
(1S,2S,3R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44350978
(1S,2R,3S)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44350979
2-[2-hydroxy-7,7-dimethyl-1-spiro[1H-indene-1,4''-(hexahydropyridine)]-1-ylsulfonylmethylbicyclo[2.2.1]hept-2-yl]acetic acid
CID 44351204
methyl 2-[(1S,2S)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate
CID 44351232
(1S,2R)-2-ethyl-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44351235
ethyl 2-[(1S,2S)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 44351248
(1S,2R)-2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44351264
2-[(1S,2S)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 44351212
(1S)-3,3-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44351225
2,7,7-Trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 19908301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate (CID 10005694) is ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate is CCOC(=O)C[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C.
What is the InChIKey of ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is DWZVOJWWZJSZCS-AIGMYPEUSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-4-33-23(29)18-27(30)17-21-10-12-26(27,24(21,2)3)19-34(31,32)28-15-13-25(14-16-28)11-9-20-7-5-6-8-22(20)25/h5-9,11,21,30H,4,10,12-19H2,1-3H3/t21-,26+,27+/m1/s1.
What are the key properties of ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate?
ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 487.66 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 10005694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).