8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O5 — CID 155838142

IUPAC8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CC(N2CCCC2)CO3)nc1
InChIInChI=1S/C16H24N4O.2C2HF3O2/c1-2-9-19(8-1)14-12-16(21-13-14)4-10-20(11-5-16)15-17-6-3-7-18-15;2*3-2(4,5)1(6)7/h3,6-7,14H,1-2,4-5,8-13H2;2*(H,6,7)
InChIKeyBSFDIANZRFKRDZ-UHFFFAOYSA-N
MW516.44 g/mol
LogP2.97
Rot. Bonds2

About 8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838142) has the molecular formula C20H26F6N4O5 and a molecular weight of 516.44 g/mol. Its IUPAC name is 8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838142
Molecular FormulaC20H26F6N4O5
Molecular Weight516.44 g/mol
Exact Mass516.18
IUPAC Name8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CC(N2CCCC2)CO3)nc1
InChIInChI=1S/C16H24N4O.2C2HF3O2/c1-2-9-19(8-1)14-12-16(21-13-14)4-10-20(11-5-16)15-17-6-3-7-18-15;2*3-2(4,5)1(6)7/h3,6-7,14H,1-2,4-5,8-13H2;2*(H,6,7)
InChIKeyBSFDIANZRFKRDZ-UHFFFAOYSA-N
XLogP2.97
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 95400903
1-(3-Methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742706
1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743451
2-Methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743458
8-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745293
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
9-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745308
2-(2-Methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745405
2-(Oxolan-3-ylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745493
8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393

Frequently Asked Questions

What is the IUPAC name of 8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155838142) is 8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CC(N2CCCC2)CO3)nc1.
What is the InChIKey of 8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BSFDIANZRFKRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.2C2HF3O2/c1-2-9-19(8-1)14-12-16(21-13-14)4-10-20(11-5-16)15-17-6-3-7-18-15;2*3-2(4,5)1(6)7/h3,6-7,14H,1-2,4-5,8-13H2;2*(H,6,7).
What are the key properties of 8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.44 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).