2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone

C16H28N2O4 — CID 135104074

IUPAC2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
SMILESC[C@@]1(O)CCOC2(CCN(CC(=O)N3CCCC3)CC2)[C@H]1O
InChIInChI=1S/C16H28N2O4/c1-15(21)6-11-22-16(14(15)20)4-9-17(10-5-16)12-13(19)18-7-2-3-8-18/h14,20-21H,2-12H2,1H3/t14-,15+/m0/s1
InChIKeyWNYHJXBPNBYQAG-LSDHHAIUSA-N
MW312.41 g/mol
LogP-0.02
Rot. Bonds2

About 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone

2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 135104074) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
PubChem CID135104074
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
SMILESC[C@@]1(O)CCOC2(CCN(CC(=O)N3CCCC3)CC2)[C@H]1O
InChIInChI=1S/C16H28N2O4/c1-15(21)6-11-22-16(14(15)20)4-9-17(10-5-16)12-13(19)18-7-2-3-8-18/h14,20-21H,2-12H2,1H3/t14-,15+/m0/s1
InChIKeyWNYHJXBPNBYQAG-LSDHHAIUSA-N
XLogP-0.02
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573
1-[4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]piperidin-1-yl]butan-1-one
CID 135101382
2-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-1-pyrrolidin-1-ylethanone
CID 110156101
2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 135101428
2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-(azepan-1-yl)ethanone
CID 107160703
1-(azepan-1-yl)-2-[4-methyl-4-(methylamino)piperidin-1-yl]ethanone
CID 115304923
2-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-1-pyrrolidin-1-ylethanone
CID 131182071
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 163306066
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid
CID 166599470
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
CID 135100932
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
2-(2,2-dimethylmorpholin-4-yl)-1-piperidin-1-ylethanone
CID 70907050

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone (CID 135104074) is 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone is C[C@@]1(O)CCOC2(CCN(CC(=O)N3CCCC3)CC2)[C@H]1O.
What is the InChIKey of 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is WNYHJXBPNBYQAG-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-15(21)6-11-22-16(14(15)20)4-9-17(10-5-16)12-13(19)18-7-2-3-8-18/h14,20-21H,2-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone?
2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 312.41 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 135104074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).