(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]

C19H32FN — CID 176830000

IUPAC(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]
SMILESCC(C)C1=C(C(C)C)[C@]2(CCN(C(C)C)C[C@@H]2F)[C@@H]2C[C@H]12
InChIInChI=1S/C19H32FN/c1-11(2)17-14-9-15(14)19(18(17)12(3)4)7-8-21(13(5)6)10-16(19)20/h11-16H,7-10H2,1-6H3/t14-,15+,16-,19+/m0/s1
InChIKeyVKHNAZJDVPTZLA-CYJAXWMASA-N
MW293.47 g/mol
LogP4.68
Rot. Bonds3

About (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]

(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] (PubChem CID 176830000) has the molecular formula C19H32FN and a molecular weight of 293.47 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID176830000
Molecular FormulaC19H32FN
Molecular Weight293.47 g/mol
Exact Mass293.25
IUPAC Name(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]
SMILESCC(C)C1=C(C(C)C)[C@]2(CCN(C(C)C)C[C@@H]2F)[C@@H]2C[C@H]12
InChIInChI=1S/C19H32FN/c1-11(2)17-14-9-15(14)19(18(17)12(3)4)7-8-21(13(5)6)10-16(19)20/h11-16H,7-10H2,1-6H3/t14-,15+,16-,19+/m0/s1
InChIKeyVKHNAZJDVPTZLA-CYJAXWMASA-N
XLogP4.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is CC(C)C1=C(C(C)C)[C@]2(CCN(C(C)C)C[C@@H]2F)[C@@H]2C[C@H]12.
What is the InChIKey of (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]?
The InChIKey is VKHNAZJDVPTZLA-CYJAXWMASA-N. The full InChI is InChI=1S/C19H32FN/c1-11(2)17-14-9-15(14)19(18(17)12(3)4)7-8-21(13(5)6)10-16(19)20/h11-16H,7-10H2,1-6H3/t14-,15+,16-,19+/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 293.47 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 176830000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).