tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C17H30N2O5S — CID 126502865

IUPACtert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN([C@H]1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1)S(=O)(=O)C1CC1
InChIInChI=1S/C17H30N2O5S/c1-16(2,3)24-15(20)19-9-7-17(8-10-19)11-13(12-23-17)18(4)25(21,22)14-5-6-14/h13-14H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyAJXWHABQGNUBDL-CYBMUJFWSA-N
MW374.50 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502865) has the molecular formula C17H30N2O5S and a molecular weight of 374.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126502865
Molecular FormulaC17H30N2O5S
Molecular Weight374.50 g/mol
Exact Mass374.19
IUPAC Nametert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN([C@H]1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1)S(=O)(=O)C1CC1
InChIInChI=1S/C17H30N2O5S/c1-16(2,3)24-15(20)19-9-7-17(8-10-19)11-13(12-23-17)18(4)25(21,22)14-5-6-14/h13-14H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyAJXWHABQGNUBDL-CYBMUJFWSA-N
XLogP1.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502865) is tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CN([C@H]1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1)S(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is AJXWHABQGNUBDL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H30N2O5S/c1-16(2,3)24-15(20)19-9-7-17(8-10-19)11-13(12-23-17)18(4)25(21,22)14-5-6-14/h13-14H,5-12H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 374.50 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).