[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid

C17H23F3N2O4 — CID 155869639

IUPAC[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCC2(C1)CN(C(=O)C1[C@H]3COC[C@@H]13)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2.C2HF3O2/c1-2-4-16-5-3-15(8-16)9-17(10-15)14(18)13-11-6-19-7-12(11)13;3-2(4,5)1(6)7/h2,11-13H,1,3-10H2;(H,6,7)/t11-,12+,13?;
InChIKeyIPEDBPMHEZMVAD-KOQCZNHOSA-N
MW376.38 g/mol
LogP1.23
Rot. Bonds3

About [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid

[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155869639) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155869639
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Name[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCC2(C1)CN(C(=O)C1[C@H]3COC[C@@H]13)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2.C2HF3O2/c1-2-4-16-5-3-15(8-16)9-17(10-15)14(18)13-11-6-19-7-12(11)13;3-2(4,5)1(6)7/h2,11-13H,1,3-10H2;(H,6,7)/t11-,12+,13?;
InChIKeyIPEDBPMHEZMVAD-KOQCZNHOSA-N
XLogP1.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155869371
2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155856710
2-methyl-1-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one
CID 131684144
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131684482
(4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 131683016
(3-methoxy-1,2-oxazol-5-yl)-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
CID 131684045
(7-ethyl-2,7-diazaspiro[3.4]octan-2-yl)-(oxolan-3-yl)methanone
CID 134076233
2-(3-methyl-1-prop-2-enylpyrrolidin-3-yl)acetic acid
CID 117013117
3-amino-1-prop-2-enylpiperidine-3-carboxylic acid
CID 117011810
[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131684868
cyclopropyl-(8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone
CID 155876988
oxolan-3-yl-(8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone
CID 131655848

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155869639) is [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid is C=CCN1CCC2(C1)CN(C(=O)C1[C@H]3COC[C@@H]13)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IPEDBPMHEZMVAD-KOQCZNHOSA-N. The full InChI is InChI=1S/C15H22N2O2.C2HF3O2/c1-2-4-16-5-3-15(8-16)9-17(10-15)14(18)13-11-6-19-7-12(11)13;3-2(4,5)1(6)7/h2,11-13H,1,3-10H2;(H,6,7)/t11-,12+,13?;.
What are the key properties of [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 376.38 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).