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

C19H26F3N3O4 — CID 155830329

IUPAC3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)COC(COCC2CC2)C3)nc1
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-6-18-16(19-7-1)20-8-4-17(5-9-20)10-15(22-13-17)12-21-11-14-2-3-14;3-2(4,5)1(6)7/h1,6-7,14-15H,2-5,8-13H2;(H,6,7)
InChIKeyCYZKKPKCTNNZLE-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.91
Rot. Bonds5

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

3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155830329) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155830329
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)COC(COCC2CC2)C3)nc1
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-6-18-16(19-7-1)20-8-4-17(5-9-20)10-15(22-13-17)12-21-11-14-2-3-14;3-2(4,5)1(6)7/h1,6-7,14-15H,2-5,8-13H2;(H,6,7)
InChIKeyCYZKKPKCTNNZLE-UHFFFAOYSA-N
XLogP2.91
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

11-(Cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743549
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)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745308
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
2-(Cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746684
9-(Oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746893
8-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127024048
(3R)-3-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-2-oxa-8-azaspiro[4.5]decane
CID 97418197
(3S)-3-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-2-oxa-8-azaspiro[4.5]decane
CID 97418198

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155830329) is 3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)COC(COCC2CC2)C3)nc1.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is CYZKKPKCTNNZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.C2HF3O2/c1-6-18-16(19-7-1)20-8-4-17(5-9-20)10-15(22-13-17)12-21-11-14-2-3-14;3-2(4,5)1(6)7/h1,6-7,14-15H,2-5,8-13H2;(H,6,7).
What are the key properties of 3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).