(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

C19H27F2NO3 — CID 70692437

IUPAC(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
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)(F)C3)[C@@H]2CC1
InChIInChI=1S/C19H27F2NO3/c1-12-4-3-7-18(2)16(25-18)15-13(6-5-12)14(17(23)24-15)10-22-9-8-19(20,21)11-22/h4,13-16H,3,5-11H2,1-2H3/t13-,14-,15-,16+,18+/m0/s1
InChIKeyCAYQPNQWOLHPCM-YXISZKLHSA-N
MW355.43 g/mol
LogP3.16
Rot. Bonds2

About (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

(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 (PubChem CID 70692437) has the molecular formula C19H27F2NO3 and a molecular weight of 355.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70692437
Molecular FormulaC19H27F2NO3
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name(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
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)(F)C3)[C@@H]2CC1
InChIInChI=1S/C19H27F2NO3/c1-12-4-3-7-18(2)16(25-18)15-13(6-5-12)14(17(23)24-15)10-22-9-8-19(20,21)11-22/h4,13-16H,3,5-11H2,1-2H3/t13-,14-,15-,16+,18+/m0/s1
InChIKeyCAYQPNQWOLHPCM-YXISZKLHSA-N
XLogP3.16
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.16
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-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 70692437) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)(F)C3)[C@@H]2CC1.
What is the InChIKey of (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?
The InChIKey is CAYQPNQWOLHPCM-YXISZKLHSA-N. The full InChI is InChI=1S/C19H27F2NO3/c1-12-4-3-7-18(2)16(25-18)15-13(6-5-12)14(17(23)24-15)10-22-9-8-19(20,21)11-22/h4,13-16H,3,5-11H2,1-2H3/t13-,14-,15-,16+,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 355.43 g/mol, XLogP of 3.16, 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-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 70692437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).