3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole

C18H29N3O2 — CID 89357648

IUPAC3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole
SMILESC=CCO[C@@H]1CCN(C2CCCN(c3c(C)noc3C)CC2)C1
InChIInChI=1S/C18H29N3O2/c1-4-12-22-17-8-11-21(13-17)16-6-5-9-20(10-7-16)18-14(2)19-23-15(18)3/h4,16-17H,1,5-13H2,2-3H3/t16?,17-/m1/s1
InChIKeyLDXBXFBKWRMXHC-ZYMOGRSISA-N
MW319.45 g/mol
LogP2.93
Rot. Bonds5

About 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole

3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole (PubChem CID 89357648) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole
PubChem CID89357648
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole
SMILESC=CCO[C@@H]1CCN(C2CCCN(c3c(C)noc3C)CC2)C1
InChIInChI=1S/C18H29N3O2/c1-4-12-22-17-8-11-21(13-17)16-6-5-9-20(10-7-16)18-14(2)19-23-15(18)3/h4,16-17H,1,5-13H2,2-3H3/t16?,17-/m1/s1
InChIKeyLDXBXFBKWRMXHC-ZYMOGRSISA-N
XLogP2.93
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole (CID 89357648) is 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole is C=CCO[C@@H]1CCN(C2CCCN(c3c(C)noc3C)CC2)C1.
What is the InChIKey of 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole?
The InChIKey is LDXBXFBKWRMXHC-ZYMOGRSISA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-12-22-17-8-11-21(13-17)16-6-5-9-20(10-7-16)18-14(2)19-23-15(18)3/h4,16-17H,1,5-13H2,2-3H3/t16?,17-/m1/s1.
What are the key properties of 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole?
3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole has a molecular weight of 319.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]azepan-1-yl]-1,2-oxazole is sourced from PubChem (CID 89357648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).