tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

C15H22N2O3 — CID 125455927

IUPACtert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCn1cccc1[C@]12CCN(C(=O)OC(C)(C)C)C[C@H]1O2
InChIInChI=1S/C15H22N2O3/c1-14(2,3)20-13(18)17-9-7-15(12(10-17)19-15)11-6-5-8-16(11)4/h5-6,8,12H,7,9-10H2,1-4H3/t12-,15-/m1/s1
InChIKeyCPUBBIRLTVVXBB-IUODEOHRSA-N
MW278.35 g/mol
LogP2.26
Rot. Bonds1

About tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 125455927) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID125455927
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCn1cccc1[C@]12CCN(C(=O)OC(C)(C)C)C[C@H]1O2
InChIInChI=1S/C15H22N2O3/c1-14(2,3)20-13(18)17-9-7-15(12(10-17)19-15)11-6-5-8-16(11)4/h5-6,8,12H,7,9-10H2,1-4H3/t12-,15-/m1/s1
InChIKeyCPUBBIRLTVVXBB-IUODEOHRSA-N
XLogP2.26
TPSA47.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
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 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054627
tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87551044
tert-butyl 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 75503515
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl 3-fluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320024
tert-butyl (2R)-2-formyl-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 97305329
tert-butyl 2,3'-dimethyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
CID 123652864
tert-butyl (1R,4R,6R)-4-methyl-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746448

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 125455927) is tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is Cn1cccc1[C@]12CCN(C(=O)OC(C)(C)C)C[C@H]1O2.
What is the InChIKey of tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is CPUBBIRLTVVXBB-IUODEOHRSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-14(2,3)20-13(18)17-9-7-15(12(10-17)19-15)11-6-5-8-16(11)4/h5-6,8,12H,7,9-10H2,1-4H3/t12-,15-/m1/s1.
What are the key properties of tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6R)-6-(1-methylpyrrol-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 125455927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).