1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one

C17H22N2O5 — CID 1268812

IUPAC1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one
SMILESO=C([C@@H]1CC[C@H]2O[C@H]2C1)N1CCN(C(=O)[C@H]2CC[C@@H]3O[C@@H]3C2)C1=O
InChIInChI=1S/C17H22N2O5/c20-15(9-1-3-11-13(7-9)23-11)18-5-6-19(17(18)22)16(21)10-2-4-12-14(8-10)24-12/h9-14H,1-8H2/t9-,10+,11-,12+,13+,14-
InChIKeyNLRDETPBHSWRMD-QSWPVVRKSA-N
MW334.37 g/mol
LogP0.91
Rot. Bonds2

About 1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one

1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one (PubChem CID 1268812) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one
PubChem CID1268812
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one
SMILESO=C([C@@H]1CC[C@H]2O[C@H]2C1)N1CCN(C(=O)[C@H]2CC[C@@H]3O[C@@H]3C2)C1=O
InChIInChI=1S/C17H22N2O5/c20-15(9-1-3-11-13(7-9)23-11)18-5-6-19(17(18)22)16(21)10-2-4-12-14(8-10)24-12/h9-14H,1-8H2/t9-,10+,11-,12+,13+,14-
InChIKeyNLRDETPBHSWRMD-QSWPVVRKSA-N
XLogP0.91
TPSA82.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one?
The IUPAC name of 1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one (CID 1268812) is 1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one?
The canonical SMILES for 1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one is O=C([C@@H]1CC[C@H]2O[C@H]2C1)N1CCN(C(=O)[C@H]2CC[C@@H]3O[C@@H]3C2)C1=O.
What is the InChIKey of 1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one?
The InChIKey is NLRDETPBHSWRMD-QSWPVVRKSA-N. The full InChI is InChI=1S/C17H22N2O5/c20-15(9-1-3-11-13(7-9)23-11)18-5-6-19(17(18)22)16(21)10-2-4-12-14(8-10)24-12/h9-14H,1-8H2/t9-,10+,11-,12+,13+,14-.
What are the key properties of 1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one?
1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one has a molecular weight of 334.37 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]-3-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]imidazolidin-2-one is sourced from PubChem (CID 1268812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).