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

C16H21NO3 — CID 124746123

IUPACtert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(c3ccccc3)O[C@@H]2C1
InChIInChI=1S/C16H21NO3/c1-15(2,3)20-14(18)17-10-9-16(13(11-17)19-16)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyKCNPMWOOFGBZDW-CJNGLKHVSA-N
MW275.35 g/mol
LogP2.92
Rot. Bonds1

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

tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 124746123) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID124746123
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(c3ccccc3)O[C@@H]2C1
InChIInChI=1S/C16H21NO3/c1-15(2,3)20-14(18)17-10-9-16(13(11-17)19-16)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyKCNPMWOOFGBZDW-CJNGLKHVSA-N
XLogP2.92
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl (1R,6R)-6-pyridin-3-yl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124848069
tert-butyl 6-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 125455927
tert-butyl (1R,4R,6R)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746448
tert-butyl (1S,4R,6S)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746446
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate
CID 102537824
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-(1-amino-2-oxopropyl)-4-phenylpiperidine-1-carboxylate
CID 66863325
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054627

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 124746123) is tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(c3ccccc3)O[C@@H]2C1.
What is the InChIKey of tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is KCNPMWOOFGBZDW-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2,3)20-14(18)17-10-9-16(13(11-17)19-16)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 124746123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).