2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

C17H20F3NO4 — CID 139599692

IUPAC2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESO=C(O)C1CN(Cc2cccc(OC(F)(F)F)c2)CC12CCOCC2
InChIInChI=1S/C17H20F3NO4/c18-17(19,20)25-13-3-1-2-12(8-13)9-21-10-14(15(22)23)16(11-21)4-6-24-7-5-16/h1-3,8,14H,4-7,9-11H2,(H,22,23)
InChIKeyOFRKQPLANHKBMJ-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.90
Rot. Bonds4

About 2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (PubChem CID 139599692) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
PubChem CID139599692
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESO=C(O)C1CN(Cc2cccc(OC(F)(F)F)c2)CC12CCOCC2
InChIInChI=1S/C17H20F3NO4/c18-17(19,20)25-13-3-1-2-12(8-13)9-21-10-14(15(22)23)16(11-21)4-6-24-7-5-16/h1-3,8,14H,4-7,9-11H2,(H,22,23)
InChIKeyOFRKQPLANHKBMJ-UHFFFAOYSA-N
XLogP2.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440237
2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598964
2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride
CID 71432598
4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-3-carboxylic acid
CID 107105272
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228
1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91921752
N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831816
N-ethyl-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 155875271
2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598729
N-(7-oxaspiro[3.5]nonan-3-yl)-3-(trifluoromethoxy)benzamide
CID 122276365
(4S)-N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375429

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (CID 139599692) is 2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is O=C(O)C1CN(Cc2cccc(OC(F)(F)F)c2)CC12CCOCC2.
What is the InChIKey of 2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is OFRKQPLANHKBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO4/c18-17(19,20)25-13-3-1-2-12(8-13)9-21-10-14(15(22)23)16(11-21)4-6-24-7-5-16/h1-3,8,14H,4-7,9-11H2,(H,22,23).
What are the key properties of 2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 139599692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).