tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C16H25N3O3 — CID 175855274

IUPACtert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1onc(C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)c1N(C)C
InChIInChI=1S/C16H25N3O3/c1-9-14(18(5)6)13(17-22-9)12-10-7-19(8-11(10)12)15(20)21-16(2,3)4/h10-12H,7-8H2,1-6H3/t10-,11+,12?
InChIKeyMRCWITWIMWPPLA-FOSCPWQOSA-N
MW307.39 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 175855274) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID175855274
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1onc(C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)c1N(C)C
InChIInChI=1S/C16H25N3O3/c1-9-14(18(5)6)13(17-22-9)12-10-7-19(8-11(10)12)15(20)21-16(2,3)4/h10-12H,7-8H2,1-6H3/t10-,11+,12?
InChIKeyMRCWITWIMWPPLA-FOSCPWQOSA-N
XLogP2.63
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 139341943
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CID 142624702
CID 142624702
CID 142624757
CID 142624757
CID 142624762
CID 142624762
CID 142624843
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CID 155428853
CID 155428853
CID 166520473
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CID 166520518
CID 166520518

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 175855274) is tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1onc(C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)c1N(C)C.
What is the InChIKey of tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is MRCWITWIMWPPLA-FOSCPWQOSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-9-14(18(5)6)13(17-22-9)12-10-7-19(8-11(10)12)15(20)21-16(2,3)4/h10-12H,7-8H2,1-6H3/t10-,11+,12?.
What are the key properties of tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-[4-(dimethylamino)-5-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 175855274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).