tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

C22H34N2O3S — CID 138551743

IUPACtert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
SMILESCC1[C@@H]2CN(C(=O)OC(C)(C)C)CC([C@H]1C)N(c1ccc(SCCO)cc1)C2
InChIInChI=1S/C22H34N2O3S/c1-15-16(2)20-14-23(21(26)27-22(3,4)5)12-17(15)13-24(20)18-6-8-19(9-7-18)28-11-10-25/h6-9,15-17,20,25H,10-14H2,1-5H3/t15?,16-,17+,20?/m0/s1
InChIKeyNSIKDNULSVXTCJ-ZEVUXNIQSA-N
MW406.59 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate (PubChem CID 138551743) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
PubChem CID138551743
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC Nametert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
SMILESCC1[C@@H]2CN(C(=O)OC(C)(C)C)CC([C@H]1C)N(c1ccc(SCCO)cc1)C2
InChIInChI=1S/C22H34N2O3S/c1-15-16(2)20-14-23(21(26)27-22(3,4)5)12-17(15)13-24(20)18-6-8-19(9-7-18)28-11-10-25/h6-9,15-17,20,25H,10-14H2,1-5H3/t15?,16-,17+,20?/m0/s1
InChIKeyNSIKDNULSVXTCJ-ZEVUXNIQSA-N
XLogP4.10
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 66757695
4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile
CID 155220650
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 155683357
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate
CID 125449059
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (3S)-3-hydroxy-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
CID 57000258
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate (CID 138551743) is tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate is CC1[C@@H]2CN(C(=O)OC(C)(C)C)CC([C@H]1C)N(c1ccc(SCCO)cc1)C2.
What is the InChIKey of tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The InChIKey is NSIKDNULSVXTCJ-ZEVUXNIQSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-15-16(2)20-14-23(21(26)27-22(3,4)5)12-17(15)13-24(20)18-6-8-19(9-7-18)28-11-10-25/h6-9,15-17,20,25H,10-14H2,1-5H3/t15?,16-,17+,20?/m0/s1.
What are the key properties of tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate has a molecular weight of 406.59 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9S)-6-[4-(2-hydroxyethylsulfanyl)phenyl]-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate is sourced from PubChem (CID 138551743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).