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

C7H11NO3 — CID 11446482

IUPACmethyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)N1CC[C@@H]2O[C@@H]2C1
InChIInChI=1S/C7H11NO3/c1-10-7(9)8-3-2-5-6(4-8)11-5/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyWLUWMOPCTUGBSD-NTSWFWBYSA-N
MW157.17 g/mol
LogP0.23
Rot. Bonds

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

methyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 11446482) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID11446482
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)N1CC[C@@H]2O[C@@H]2C1
InChIInChI=1S/C7H11NO3/c1-10-7(9)8-3-2-5-6(4-8)11-5/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyWLUWMOPCTUGBSD-NTSWFWBYSA-N
XLogP0.23
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.23
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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of methyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 11446482) is methyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)N1CC[C@@H]2O[C@@H]2C1.
What is the InChIKey of methyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is WLUWMOPCTUGBSD-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-10-7(9)8-3-2-5-6(4-8)11-5/h5-6H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of methyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
methyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 157.17 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 11446482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).