tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

C17H23NO3 — CID 124746446

IUPACtert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESC[C@@H]1C[C@@]2(c3ccccc3)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-12-10-17(13-8-6-5-7-9-13)14(20-17)11-18(12)15(19)21-16(2,3)4/h5-9,12,14H,10-11H2,1-4H3/t12-,14+,17+/m1/s1
InChIKeyLMBWIHZYLUOZSK-IFIJOSMWSA-N
MW289.38 g/mol
LogP3.31
Rot. Bonds1

About tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 124746446) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID124746446
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESC[C@@H]1C[C@@]2(c3ccccc3)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-12-10-17(13-8-6-5-7-9-13)14(20-17)11-18(12)15(19)21-16(2,3)4/h5-9,12,14H,10-11H2,1-4H3/t12-,14+,17+/m1/s1
InChIKeyLMBWIHZYLUOZSK-IFIJOSMWSA-N
XLogP3.31
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,4R,6R)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746448
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 165341918
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate
CID 102537824
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (1R,6R)-6-pyridin-3-yl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124848069
tert-butyl 2-methyl-4-phenylimidazolidine-1-carboxylate
CID 155385115
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 178144930
tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 166008850

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 124746446) is tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is C[C@@H]1C[C@@]2(c3ccccc3)O[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is LMBWIHZYLUOZSK-IFIJOSMWSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-10-17(13-8-6-5-7-9-13)14(20-17)11-18(12)15(19)21-16(2,3)4/h5-9,12,14H,10-11H2,1-4H3/t12-,14+,17+/m1/s1.
What are the key properties of tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 124746446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).