1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C21H26ClF3N2O4 — CID 155845487

IUPAC1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1CCC1CCOC12CN(Cc1ccccc1Cl)C2
InChIInChI=1S/C19H25ClN2O2.C2HF3O2/c20-17-5-2-1-4-15(17)12-21-13-19(14-21)16(8-11-24-19)7-10-22-9-3-6-18(22)23;3-2(4,5)1(6)7/h1-2,4-5,16H,3,6-14H2;(H,6,7)
InChIKeyCVLNWEAIDPSPFP-UHFFFAOYSA-N
MW462.90 g/mol
LogP3.58
Rot. Bonds5

About 1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155845487) has the molecular formula C21H26ClF3N2O4 and a molecular weight of 462.90 g/mol. Its IUPAC name is 1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155845487
Molecular FormulaC21H26ClF3N2O4
Molecular Weight462.90 g/mol
Exact Mass462.15
IUPAC Name1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1CCC1CCOC12CN(Cc1ccccc1Cl)C2
InChIInChI=1S/C19H25ClN2O2.C2HF3O2/c20-17-5-2-1-4-15(17)12-21-13-19(14-21)16(8-11-24-19)7-10-22-9-3-6-18(22)23;3-2(4,5)1(6)7/h1-2,4-5,16H,3,6-14H2;(H,6,7)
InChIKeyCVLNWEAIDPSPFP-UHFFFAOYSA-N
XLogP3.58
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(8R)-2-[(2-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one
CID 124820278
1-[2-[2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one
CID 133140365
N-[2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155836773
1-[2-[(8S)-2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one
CID 124812870
8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155831403
(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
8-[2-(cyclopropylmethoxy)ethyl]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155862381
8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155866493
(3R)-N-[(2-chlorophenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 25460654
1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155823682
1'-[(2-chlorophenyl)methyl]-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162980193
(7R,8aS)-1'-[(2-chlorophenyl)methyl]-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613983

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155845487) is 1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCN1CCC1CCOC12CN(Cc1ccccc1Cl)C2.
What is the InChIKey of 1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is CVLNWEAIDPSPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2.C2HF3O2/c20-17-5-2-1-4-15(17)12-21-13-19(14-21)16(8-11-24-19)7-10-22-9-3-6-18(22)23;3-2(4,5)1(6)7/h1-2,4-5,16H,3,6-14H2;(H,6,7).
What are the key properties of 1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 462.90 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).