7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate

C22H28N2O6 — CID 18343654

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate
SMILESO=C(Nc1ccc(NC(=O)OCC2CCC3OC3C2)cc1)OCC1CCC2OC2C1
InChIInChI=1S/C22H28N2O6/c25-21(27-11-13-1-7-17-19(9-13)29-17)23-15-3-5-16(6-4-15)24-22(26)28-12-14-2-8-18-20(10-14)30-18/h3-6,13-14,17-20H,1-2,7-12H2,(H,23,25)(H,24,26)
InChIKeyMDWOGDMOLRQOSI-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.92
Rot. Bonds6

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate (PubChem CID 18343654) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate
PubChem CID18343654
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate
SMILESO=C(Nc1ccc(NC(=O)OCC2CCC3OC3C2)cc1)OCC1CCC2OC2C1
InChIInChI=1S/C22H28N2O6/c25-21(27-11-13-1-7-17-19(9-13)29-17)23-15-3-5-16(6-4-15)24-22(26)28-12-14-2-8-18-20(10-14)30-18/h3-6,13-14,17-20H,1-2,7-12H2,(H,23,25)(H,24,26)
InChIKeyMDWOGDMOLRQOSI-UHFFFAOYSA-N
XLogP3.92
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate (CID 18343654) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate is O=C(Nc1ccc(NC(=O)OCC2CCC3OC3C2)cc1)OCC1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate?
The InChIKey is MDWOGDMOLRQOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c25-21(27-11-13-1-7-17-19(9-13)29-17)23-15-3-5-16(6-4-15)24-22(26)28-12-14-2-8-18-20(10-14)30-18/h3-6,13-14,17-20H,1-2,7-12H2,(H,23,25)(H,24,26).
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate has a molecular weight of 416.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate is sourced from PubChem (CID 18343654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).