(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H28F3N3O4 — CID 155827166

IUPAC(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCO[C@]3(CCC[C@H]3COCC3CC3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-14-9-19-17(20-10-14)21-7-8-23-18(13-21)6-2-3-16(18)12-22-11-15-4-5-15;3-2(4,5)1(6)7/h9-10,15-16H,2-8,11-13H2,1H3;(H,6,7)/t16-,18+;/m0./s1
InChIKeyLSGVIGBZEYGDEP-KUGOCAJQSA-N
MW431.46 g/mol
LogP3.22
Rot. Bonds5

About (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155827166) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155827166
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Name(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCO[C@]3(CCC[C@H]3COCC3CC3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-14-9-19-17(20-10-14)21-7-8-23-18(13-21)6-2-3-16(18)12-22-11-15-4-5-15;3-2(4,5)1(6)7/h9-10,15-16H,2-8,11-13H2,1H3;(H,6,7)/t16-,18+;/m0./s1
InChIKeyLSGVIGBZEYGDEP-KUGOCAJQSA-N
XLogP3.22
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742777
(4R,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 97452455
(4R,5R)-9-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 98776853
(4R,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 98776864
(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 98776878
(4S,5R)-9-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 98776931
(4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 98776938
(4S,5S)-9-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 124798204
(4S,5S)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 124826523
(4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155826709
8-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155827206
1-(Cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830184

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155827166) is (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCO[C@]3(CCC[C@H]3COCC3CC3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is LSGVIGBZEYGDEP-KUGOCAJQSA-N. The full InChI is InChI=1S/C18H27N3O2.C2HF3O2/c1-14-9-19-17(20-10-14)21-7-8-23-18(13-21)6-2-3-16(18)12-22-11-15-4-5-15;3-2(4,5)1(6)7/h9-10,15-16H,2-8,11-13H2,1H3;(H,6,7)/t16-,18+;/m0./s1.
What are the key properties of (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).