3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

C15H25N3O2 — CID 104900902

IUPAC3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCCOC1(c2noc([C@@H]3CCCN3)n2)CCCCCC1
InChIInChI=1S/C15H25N3O2/c1-2-19-15(9-5-3-4-6-10-15)14-17-13(20-18-14)12-8-7-11-16-12/h12,16H,2-11H2,1H3/t12-/m0/s1
InChIKeyKJUHAQRUDZPWRL-LBPRGKRZSA-N
MW279.38 g/mol
LogP3.08
Rot. Bonds4

About 3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 104900902) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID104900902
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCCOC1(c2noc([C@@H]3CCCN3)n2)CCCCCC1
InChIInChI=1S/C15H25N3O2/c1-2-19-15(9-5-3-4-6-10-15)14-17-13(20-18-14)12-8-7-11-16-12/h12,16H,2-11H2,1H3/t12-/m0/s1
InChIKeyKJUHAQRUDZPWRL-LBPRGKRZSA-N
XLogP3.08
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-ethoxycycloheptyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915192
3-(1-ethoxycyclohexyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915174
3-(1-ethoxycyclopentyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 116741549
3-(1-ethoxy-4-methylcyclohexyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 116742659
3-(1-ethoxycyclopentyl)-5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107071052
5-(azepan-2-yl)-3-(1-methoxycyclopentyl)-1,2,4-oxadiazole
CID 104609716
3-(1-ethoxycyclopentyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 116741504
3-(1-ethoxycyclohexyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole
CID 116741896
4-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 116780291
cis-(1S,3R)-3-[3-(1-ethoxycyclohexyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323609
2-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 116741436
3-(4-ethoxyoxan-4-yl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104912084

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 104900902) is 3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is CCOC1(c2noc([C@@H]3CCCN3)n2)CCCCCC1.
What is the InChIKey of 3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is KJUHAQRUDZPWRL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-2-19-15(9-5-3-4-6-10-15)14-17-13(20-18-14)12-8-7-11-16-12/h12,16H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of 3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 279.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxycycloheptyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104900902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).