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

C15H22N2O4 — CID 166520652

IUPACtert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1c(C2C3CN(C(=O)OC(C)(C)C)CC32)noc1CO
InChIInChI=1S/C15H22N2O4/c1-8-11(7-18)21-16-13(8)12-9-5-17(6-10(9)12)14(19)20-15(2,3)4/h9-10,12,18H,5-7H2,1-4H3
InChIKeyPAUNOMBNROTOSJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.06
Rot. Bonds2

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

tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 166520652) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID166520652
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nametert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1c(C2C3CN(C(=O)OC(C)(C)C)CC32)noc1CO
InChIInChI=1S/C15H22N2O4/c1-8-11(7-18)21-16-13(8)12-9-5-17(6-10(9)12)14(19)20-15(2,3)4/h9-10,12,18H,5-7H2,1-4H3
InChIKeyPAUNOMBNROTOSJ-UHFFFAOYSA-N
XLogP2.06
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(5-formyl-4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520576
ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate
CID 166520604
tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560348
tert-butyl 6-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520473
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
methyl (5R)-6-(4-amino-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560380
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520552
tert-butyl 4-[2-(hydroxymethyl)furan-3-yl]piperidine-1-carboxylate
CID 58442831
tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126708091
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 166520652) is tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1c(C2C3CN(C(=O)OC(C)(C)C)CC32)noc1CO.
What is the InChIKey of tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PAUNOMBNROTOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-8-11(7-18)21-16-13(8)12-9-5-17(6-10(9)12)14(19)20-15(2,3)4/h9-10,12,18H,5-7H2,1-4H3.
What are the key properties of tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-(hydroxymethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 166520652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).