[(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone

C22H29FN2O3 — CID 124521046

IUPAC[(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CC[C@]3(CC[C@@H](C(=O)N4CCCC4)O3)[C@H](C)C2)cc1F
InChIInChI=1S/C22H29FN2O3/c1-15-5-6-17(13-18(15)23)20(26)25-12-9-22(16(2)14-25)8-7-19(28-22)21(27)24-10-3-4-11-24/h5-6,13,16,19H,3-4,7-12,14H2,1-2H3/t16-,19+,22-/m1/s1
InChIKeyXJFCAFZZYDDMEB-GTCCEBARSA-N
MW388.48 g/mol
LogP3.16
Rot. Bonds2

About [(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone

[(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 124521046) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is [(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID124521046
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Name[(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CC[C@]3(CC[C@@H](C(=O)N4CCCC4)O3)[C@H](C)C2)cc1F
InChIInChI=1S/C22H29FN2O3/c1-15-5-6-17(13-18(15)23)20(26)25-12-9-22(16(2)14-25)8-7-19(28-22)21(27)24-10-3-4-11-24/h5-6,13,16,19H,3-4,7-12,14H2,1-2H3/t16-,19+,22-/m1/s1
InChIKeyXJFCAFZZYDDMEB-GTCCEBARSA-N
XLogP3.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone (CID 124521046) is [(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(C(=O)N2CC[C@]3(CC[C@@H](C(=O)N4CCCC4)O3)[C@H](C)C2)cc1F.
What is the InChIKey of [(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XJFCAFZZYDDMEB-GTCCEBARSA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-15-5-6-17(13-18(15)23)20(26)25-12-9-22(16(2)14-25)8-7-19(28-22)21(27)24-10-3-4-11-24/h5-6,13,16,19H,3-4,7-12,14H2,1-2H3/t16-,19+,22-/m1/s1.
What are the key properties of [(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone?
[(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 388.48 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,6R)-8-(3-fluoro-4-methylbenzoyl)-6-methyl-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 124521046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).