6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde

C18H22FN3O3 — CID 87369247

IUPAC6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc3c(N4CCCC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C18H22FN3O3/c1-11-8-22(9-12(2)24-11)16-13(10-23)7-14-17(15(16)19)25-20-18(14)21-5-3-4-6-21/h7,10-12H,3-6,8-9H2,1-2H3/t11-,12+
InChIKeyJRUGXJAPPNCSKK-TXEJJXNPSA-N
MW347.39 g/mol
LogP2.99
Rot. Bonds3

About 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde

6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde (PubChem CID 87369247) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde
PubChem CID87369247
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc3c(N4CCCC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C18H22FN3O3/c1-11-8-22(9-12(2)24-11)16-13(10-23)7-14-17(15(16)19)25-20-18(14)21-5-3-4-6-21/h7,10-12H,3-6,8-9H2,1-2H3/t11-,12+
InChIKeyJRUGXJAPPNCSKK-TXEJJXNPSA-N
XLogP2.99
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde (CID 87369247) is 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde is C[C@@H]1CN(c2c(C=O)cc3c(N4CCCC4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is JRUGXJAPPNCSKK-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-11-8-22(9-12(2)24-11)16-13(10-23)7-14-17(15(16)19)25-20-18(14)21-5-3-4-6-21/h7,10-12H,3-6,8-9H2,1-2H3/t11-,12+.
What are the key properties of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde?
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 347.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrrolidin-1-yl-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 87369247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).