(3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]

C13H20FN — CID 177162508

IUPAC(3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]
SMILESCC1=C(C)[C@]2(CCN(C)C[C@@H]2F)C2CC12
InChIInChI=1S/C13H20FN/c1-8-9(2)13(11-6-10(8)11)4-5-15(3)7-12(13)14/h10-12H,4-7H2,1-3H3/t10?,11?,12-,13+/m0/s1
InChIKeySBWAUPZGOPDTCE-IFWUJCSASA-N
MW209.31 g/mol
LogP2.63
Rot. Bonds

About (3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]

(3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine] (PubChem CID 177162508) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is (3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine].

Molecular Properties

Compound Name(3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]
PubChem CID177162508
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name(3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]
SMILESCC1=C(C)[C@]2(CCN(C)C[C@@H]2F)C2CC12
InChIInChI=1S/C13H20FN/c1-8-9(2)13(11-6-10(8)11)4-5-15(3)7-12(13)14/h10-12H,4-7H2,1-3H3/t10?,11?,12-,13+/m0/s1
InChIKeySBWAUPZGOPDTCE-IFWUJCSASA-N
XLogP2.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-Fluorocyclohexyl)ethylidene]-1-methylpiperidine
CID 145860036
6-Fluoro-2-methyl-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
CID 176829614
9-Fluoro-3,10,11-tri(propan-2-yl)-3-azaspiro[5.5]undec-10-ene
CID 176829800
2-Fluoro-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
CID 176829939
(1S,3'R,4S,5R)-3'-fluoro-1',2,3-tri(propan-2-yl)spiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]
CID 176830000
10-Fluoro-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
CID 176830002
(1R,3'R,4S,5S)-3'-fluoro-1',2,3-tri(propan-2-yl)spiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]
CID 176830086
(3'S,4R)-3'-fluoro-1',2,3-tri(propan-2-yl)spiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]
CID 176830093
(1S,3'S,4R,5R)-3'-fluoro-1',2,3-tri(propan-2-yl)spiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]
CID 176830101
6-Fluoro-2,3,4,8-tetramethyl-8-azaspiro[4.5]dec-3-ene
CID 177161789
2-Fluoro-3,4,8-trimethyl-8-azaspiro[4.5]dec-3-ene
CID 177162192
9-Fluoro-3-methyl-10,11-di(propan-2-yl)-3-azaspiro[5.5]undec-10-ene
CID 177162403

Frequently Asked Questions

What is the IUPAC name of (3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]?
The IUPAC name of (3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine] (CID 177162508) is (3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine].
What is the SMILES notation for (3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]?
The canonical SMILES for (3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine] is CC1=C(C)[C@]2(CCN(C)C[C@@H]2F)C2CC12.
What is the InChIKey of (3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]?
The InChIKey is SBWAUPZGOPDTCE-IFWUJCSASA-N. The full InChI is InChI=1S/C13H20FN/c1-8-9(2)13(11-6-10(8)11)4-5-15(3)7-12(13)14/h10-12H,4-7H2,1-3H3/t10?,11?,12-,13+/m0/s1.
What are the key properties of (3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]?
(3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine] has a molecular weight of 209.31 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S)-3'-fluoro-1',2,3-trimethylspiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine] is sourced from PubChem (CID 177162508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).