(3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine

C16H22F3NO3 — CID 134521043

IUPAC(3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine
SMILESCOC(OC)c1c(F)cc(O[C@H]2CCN(CCCF)C2)cc1F
InChIInChI=1S/C16H22F3NO3/c1-21-16(22-2)15-13(18)8-12(9-14(15)19)23-11-4-7-20(10-11)6-3-5-17/h8-9,11,16H,3-7,10H2,1-2H3/t11-/m0/s1
InChIKeyXHNHMZZMGLUOTN-NSHDSACASA-N
MW333.35 g/mol
LogP3.07
Rot. Bonds8

About (3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine

(3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine (PubChem CID 134521043) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is (3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine
PubChem CID134521043
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name(3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine
SMILESCOC(OC)c1c(F)cc(O[C@H]2CCN(CCCF)C2)cc1F
InChIInChI=1S/C16H22F3NO3/c1-21-16(22-2)15-13(18)8-12(9-14(15)19)23-11-4-7-20(10-11)6-3-5-17/h8-9,11,16H,3-7,10H2,1-2H3/t11-/m0/s1
InChIKeyXHNHMZZMGLUOTN-NSHDSACASA-N
XLogP3.07
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.07
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 (3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine?
The IUPAC name of (3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine (CID 134521043) is (3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine.
What is the SMILES notation for (3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine?
The canonical SMILES for (3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine is COC(OC)c1c(F)cc(O[C@H]2CCN(CCCF)C2)cc1F.
What is the InChIKey of (3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine?
The InChIKey is XHNHMZZMGLUOTN-NSHDSACASA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-21-16(22-2)15-13(18)8-12(9-14(15)19)23-11-4-7-20(10-11)6-3-5-17/h8-9,11,16H,3-7,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine?
(3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine has a molecular weight of 333.35 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine is sourced from PubChem (CID 134521043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).