2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone

C19H27FN4O3 — CID 124785922

IUPAC2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COCC[C@H]1CCOC2(C1)CN(c1ncc(F)cn1)C2)N1CCCC1
InChIInChI=1S/C19H27FN4O3/c20-16-10-21-18(22-11-16)24-13-19(14-24)9-15(4-8-27-19)3-7-26-12-17(25)23-5-1-2-6-23/h10-11,15H,1-9,12-14H2/t15-/m0/s1
InChIKeyMZUQHOMMNGQMHU-HNNXBMFYSA-N
MW378.45 g/mol
LogP1.63
Rot. Bonds6

About 2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone

2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 124785922) has the molecular formula C19H27FN4O3 and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone
PubChem CID124785922
Molecular FormulaC19H27FN4O3
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Name2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COCC[C@H]1CCOC2(C1)CN(c1ncc(F)cn1)C2)N1CCCC1
InChIInChI=1S/C19H27FN4O3/c20-16-10-21-18(22-11-16)24-13-19(14-24)9-15(4-8-27-19)3-7-26-12-17(25)23-5-1-2-6-23/h10-11,15H,1-9,12-14H2/t15-/m0/s1
InChIKeyMZUQHOMMNGQMHU-HNNXBMFYSA-N
XLogP1.63
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone (CID 124785922) is 2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone is O=C(COCC[C@H]1CCOC2(C1)CN(c1ncc(F)cn1)C2)N1CCCC1.
What is the InChIKey of 2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is MZUQHOMMNGQMHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27FN4O3/c20-16-10-21-18(22-11-16)24-13-19(14-24)9-15(4-8-27-19)3-7-26-12-17(25)23-5-1-2-6-23/h10-11,15H,1-9,12-14H2/t15-/m0/s1.
What are the key properties of 2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone?
2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 378.45 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 124785922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).