(1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C20H30FNO3 — CID 70696538

IUPAC(1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC(F)C3)[C@@H]2CC1
InChIInChI=1S/C20H30FNO3/c1-13-5-3-9-20(2)18(25-20)17-15(8-7-13)16(19(23)24-17)12-22-10-4-6-14(21)11-22/h5,14-18H,3-4,6-12H2,1-2H3/t14?,15-,16-,17-,18+,20+/m0/s1
InChIKeyWKRMJUBFJICRIL-YDJXTUAISA-N
MW351.46 g/mol
LogP3.26
Rot. Bonds2

About (1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 70696538) has the molecular formula C20H30FNO3 and a molecular weight of 351.46 g/mol. Its IUPAC name is (1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID70696538
Molecular FormulaC20H30FNO3
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Name(1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC(F)C3)[C@@H]2CC1
InChIInChI=1S/C20H30FNO3/c1-13-5-3-9-20(2)18(25-20)17-15(8-7-13)16(19(23)24-17)12-22-10-4-6-14(21)11-22/h5,14-18H,3-4,6-12H2,1-2H3/t14?,15-,16-,17-,18+,20+/m0/s1
InChIKeyWKRMJUBFJICRIL-YDJXTUAISA-N
XLogP3.26
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one with MolForge

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Related Compounds

Dimethylaminoparthenolide
CID 129395999
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70681872
(1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70683993
(1S,2R,4R,11S,12R)-12-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70683994
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70690269
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70692436
Dimethyl amino parthenolide
CID 9926121
Dimethylamino Parthenolide
CID 71455957
(1S,2R,4R,11S)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 52945794
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70686120
(1S,2R,4R,11S,12R)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70692437
(1S,2R,4R,11S,12R)-12-[(4-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70694479

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 70696538) is (1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC(F)C3)[C@@H]2CC1.
What is the InChIKey of (1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is WKRMJUBFJICRIL-YDJXTUAISA-N. The full InChI is InChI=1S/C20H30FNO3/c1-13-5-3-9-20(2)18(25-20)17-15(8-7-13)16(19(23)24-17)12-22-10-4-6-14(21)11-22/h5,14-18H,3-4,6-12H2,1-2H3/t14?,15-,16-,17-,18+,20+/m0/s1.
What are the key properties of (1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 351.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 70696538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).