3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one

C22H31N3O3 — CID 124976310

IUPAC3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCC(C)(C)C(=O)N1CCC[C@H]1c1ccnc(N2CC3(CCCCC3)OC2=O)c1
InChIInChI=1S/C22H31N3O3/c1-21(2,3)19(26)24-13-7-8-17(24)16-9-12-23-18(14-16)25-15-22(28-20(25)27)10-5-4-6-11-22/h9,12,14,17H,4-8,10-11,13,15H2,1-3H3/t17-/m0/s1
InChIKeyLELLNLVKAJHBSP-KRWDZBQOSA-N
MW385.51 g/mol
LogP4.45
Rot. Bonds2

About 3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 124976310) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID124976310
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCC(C)(C)C(=O)N1CCC[C@H]1c1ccnc(N2CC3(CCCCC3)OC2=O)c1
InChIInChI=1S/C22H31N3O3/c1-21(2,3)19(26)24-13-7-8-17(24)16-9-12-23-18(14-16)25-15-22(28-20(25)27)10-5-4-6-11-22/h9,12,14,17H,4-8,10-11,13,15H2,1-3H3/t17-/m0/s1
InChIKeyLELLNLVKAJHBSP-KRWDZBQOSA-N
XLogP4.45
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2S)-1-acetylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 124962635
3-[5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 125002135
3-(4-piperidin-3-yl-2-pyridinyl)-1,8-dioxa-3-azaspiro[4.5]decan-2-one
CID 110099156
2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
CID 64591656
1-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92731941
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
1-[2-(4-bromophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 84606143
2,2-dimethyl-1-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]propan-1-one
CID 92551768
2-cyclopropyl-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124989627
2-cyclopentyl-1-[2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246703
3-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72844562
N-[[4-[1-[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 110107923

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 124976310) is 3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one is CC(C)(C)C(=O)N1CCC[C@H]1c1ccnc(N2CC3(CCCCC3)OC2=O)c1.
What is the InChIKey of 3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is LELLNLVKAJHBSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-21(2,3)19(26)24-13-7-8-17(24)16-9-12-23-18(14-16)25-15-22(28-20(25)27)10-5-4-6-11-22/h9,12,14,17H,4-8,10-11,13,15H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 385.51 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 124976310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).