(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

C19H28FNO3 — CID 70683994

IUPAC(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
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CC[C@@H](F)C3)[C@@H]2CC1
InChIInChI=1S/C19H28FNO3/c1-12-4-3-8-19(2)17(24-19)16-14(6-5-12)15(18(22)23-16)11-21-9-7-13(20)10-21/h4,13-17H,3,5-11H2,1-2H3/t13-,14+,15+,16+,17-,19-/m1/s1
InChIKeyVPMJZVOSJGGYIN-CLCAGADWSA-N
MW337.44 g/mol
LogP2.87
Rot. Bonds2

About (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

(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 (PubChem CID 70683994) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70683994
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Name(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
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CC[C@@H](F)C3)[C@@H]2CC1
InChIInChI=1S/C19H28FNO3/c1-12-4-3-8-19(2)17(24-19)16-14(6-5-12)15(18(22)23-16)11-21-9-7-13(20)10-21/h4,13-17H,3,5-11H2,1-2H3/t13-,14+,15+,16+,17-,19-/m1/s1
InChIKeyVPMJZVOSJGGYIN-CLCAGADWSA-N
XLogP2.87
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CC[C@@H](F)C3)[C@@H]2CC1.
What is the InChIKey of (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?
The InChIKey is VPMJZVOSJGGYIN-CLCAGADWSA-N. The full InChI is InChI=1S/C19H28FNO3/c1-12-4-3-8-19(2)17(24-19)16-14(6-5-12)15(18(22)23-16)11-21-9-7-13(20)10-21/h4,13-17H,3,5-11H2,1-2H3/t13-,14+,15+,16+,17-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 337.44 g/mol, XLogP of 2.87, 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-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 70683994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).