tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride

C28H51ClN2O7S — CID 159618134

IUPACtert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(O)C2.CC1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.CS(=O)(=O)Cl
InChIInChI=1S/C14H25NO2.C13H23NO3.CH3ClO2S/c1-11-9-14(10-11)5-7-15(8-6-14)12(16)17-13(2,3)4;1-12(2,3)17-11(16)14-6-4-13(5-7-14)8-10(15)9-13;1-5(2,3)4/h11H,5-10H2,1-4H3;10,15H,4-9H2,1-3H3;1H3
InChIKeyMNNVUWZBCFXWFJ-UHFFFAOYSA-N
MW595.24 g/mol
LogP5.78
Rot. Bonds

About tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride

tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride (PubChem CID 159618134) has the molecular formula C28H51ClN2O7S and a molecular weight of 595.24 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride
PubChem CID159618134
Molecular FormulaC28H51ClN2O7S
Molecular Weight595.24 g/mol
Exact Mass594.31
IUPAC Nametert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(O)C2.CC1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.CS(=O)(=O)Cl
InChIInChI=1S/C14H25NO2.C13H23NO3.CH3ClO2S/c1-11-9-14(10-11)5-7-15(8-6-14)12(16)17-13(2,3)4;1-12(2,3)17-11(16)14-6-4-13(5-7-14)8-10(15)9-13;1-5(2,3)4/h11H,5-10H2,1-4H3;10,15H,4-9H2,1-3H3;1H3
InChIKeyMNNVUWZBCFXWFJ-UHFFFAOYSA-N
XLogP5.78
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.24
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride with MolForge

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Related Compounds

tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040
tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride
CID 159106983
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl (5R)-8-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 163302209
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 2-(aminomethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 56962135
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl 2-(2-aminoethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155438113
tert-butyl (5R,7S,8R)-8-hydroxy-7-methyl-2-azaspiro[4.5]decane-2-carboxylate
CID 163396496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride?
The IUPAC name of tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride (CID 159618134) is tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride.
What is the SMILES notation for tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride?
The canonical SMILES for tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride is CC(C)(C)OC(=O)N1CCC2(CC1)CC(O)C2.CC1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride?
The InChIKey is MNNVUWZBCFXWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2.C13H23NO3.CH3ClO2S/c1-11-9-14(10-11)5-7-15(8-6-14)12(16)17-13(2,3)4;1-12(2,3)17-11(16)14-6-4-13(5-7-14)8-10(15)9-13;1-5(2,3)4/h11H,5-10H2,1-4H3;10,15H,4-9H2,1-3H3;1H3.
What are the key properties of tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride?
tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride has a molecular weight of 595.24 g/mol, XLogP of 5.78, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride is sourced from PubChem (CID 159618134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).