5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one

C13H17N3O4 — CID 154865861

IUPAC5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESO=C(C1[C@H]2COC[C@@H]12)N1CCC(c2n[nH]c(=O)o2)CC1
InChIInChI=1S/C13H17N3O4/c17-12(10-8-5-19-6-9(8)10)16-3-1-7(2-4-16)11-14-15-13(18)20-11/h7-10H,1-6H2,(H,15,18)/t8-,9+,10?
InChIKeyMUMPCERWWILIHY-ULKQDVFKSA-N
MW279.30 g/mol
LogP-0.04
Rot. Bonds2

About 5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one

5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 154865861) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID154865861
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESO=C(C1[C@H]2COC[C@@H]12)N1CCC(c2n[nH]c(=O)o2)CC1
InChIInChI=1S/C13H17N3O4/c17-12(10-8-5-19-6-9(8)10)16-3-1-7(2-4-16)11-14-15-13(18)20-11/h7-10H,1-6H2,(H,15,18)/t8-,9+,10?
InChIKeyMUMPCERWWILIHY-ULKQDVFKSA-N
XLogP-0.04
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one (CID 154865861) is 5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one is O=C(C1[C@H]2COC[C@@H]12)N1CCC(c2n[nH]c(=O)o2)CC1.
What is the InChIKey of 5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is MUMPCERWWILIHY-ULKQDVFKSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-12(10-8-5-19-6-9(8)10)16-3-1-7(2-4-16)11-14-15-13(18)20-11/h7-10H,1-6H2,(H,15,18)/t8-,9+,10?.
What are the key properties of 5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 279.30 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 154865861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).