(5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H29F7N2O5 — CID 155830484

IUPAC(5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccccc1CN1CC[C@@]2(C[C@@H](N3CCCC3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O.2C2HF3O2/c20-18-6-2-1-5-16(18)14-21-11-8-19(15-21)13-17(7-12-23-19)22-9-3-4-10-22;2*3-2(4,5)1(6)7/h1-2,5-6,17H,3-4,7-15H2;2*(H,6,7)/t17-,19+;;/m0../s1
InChIKeyKQVWPEHFSALXLN-UKWJXJBFSA-N
MW546.48 g/mol
LogP4.31
Rot. Bonds3

About (5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830484) has the molecular formula C23H29F7N2O5 and a molecular weight of 546.48 g/mol. Its IUPAC name is (5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830484
Molecular FormulaC23H29F7N2O5
Molecular Weight546.48 g/mol
Exact Mass546.20
IUPAC Name(5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccccc1CN1CC[C@@]2(C[C@@H](N3CCCC3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O.2C2HF3O2/c20-18-6-2-1-5-16(18)14-21-11-8-19(15-21)13-17(7-12-23-19)22-9-3-4-10-22;2*3-2(4,5)1(6)7/h1-2,5-6,17H,3-4,7-15H2;2*(H,6,7)/t17-,19+;;/m0../s1
InChIKeyKQVWPEHFSALXLN-UKWJXJBFSA-N
XLogP4.31
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846902
(5R,9S)-2-[(2-methoxy-3-pyridinyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695653
3-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155848106
(5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid
CID 155847661
1'-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155856266
(3R,5R)-7-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-7-azaspiro[4.4]nonane
CID 97394141
N-[(4S)-9-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide
CID 98896126
(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829624
N-(2-phenylethyl)-4-pyrrolidin-1-yl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91908254
(5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846143
(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97476073
[1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 56742293

Frequently Asked Questions

What is the IUPAC name of (5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155830484) is (5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Fc1ccccc1CN1CC[C@@]2(C[C@@H](N3CCCC3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KQVWPEHFSALXLN-UKWJXJBFSA-N. The full InChI is InChI=1S/C19H27FN2O.2C2HF3O2/c20-18-6-2-1-5-16(18)14-21-11-8-19(15-21)13-17(7-12-23-19)22-9-3-4-10-22;2*3-2(4,5)1(6)7/h1-2,5-6,17H,3-4,7-15H2;2*(H,6,7)/t17-,19+;;/m0../s1.
What are the key properties of (5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
(5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.48 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).