(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one

C14H23F3N2O3 — CID 130192772

IUPAC(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one
SMILESCOCO[C@H]1C(=O)N(N2[C@H](C)CC[C@H]2C)[C@H]1CCC(F)(F)F
InChIInChI=1S/C14H23F3N2O3/c1-9-4-5-10(2)18(9)19-11(6-7-14(15,16)17)12(13(19)20)22-8-21-3/h9-12H,4-8H2,1-3H3/t9-,10-,11+,12-/m1/s1
InChIKeyRYRYJFYXHKEADB-WISYIIOYSA-N
MW324.34 g/mol
LogP2.32
Rot. Bonds6

About (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one

(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one (PubChem CID 130192772) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one
PubChem CID130192772
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Name(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one
SMILESCOCO[C@H]1C(=O)N(N2[C@H](C)CC[C@H]2C)[C@H]1CCC(F)(F)F
InChIInChI=1S/C14H23F3N2O3/c1-9-4-5-10(2)18(9)19-11(6-7-14(15,16)17)12(13(19)20)22-8-21-3/h9-12H,4-8H2,1-3H3/t9-,10-,11+,12-/m1/s1
InChIKeyRYRYJFYXHKEADB-WISYIIOYSA-N
XLogP2.32
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one (CID 130192772) is (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one is COCO[C@H]1C(=O)N(N2[C@H](C)CC[C@H]2C)[C@H]1CCC(F)(F)F.
What is the InChIKey of (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one?
The InChIKey is RYRYJFYXHKEADB-WISYIIOYSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-9-4-5-10(2)18(9)19-11(6-7-14(15,16)17)12(13(19)20)22-8-21-3/h9-12H,4-8H2,1-3H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one?
(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one has a molecular weight of 324.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-(methoxymethoxy)-4-(3,3,3-trifluoropropyl)azetidin-2-one is sourced from PubChem (CID 130192772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).