(3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine

C14H18ClF2NO2 — CID 66861026

IUPAC(3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine
SMILESCCOC[C@H](Oc1c(F)ccc(F)c1Cl)[C@H]1CCNC1
InChIInChI=1S/C14H18ClF2NO2/c1-2-19-8-12(9-5-6-18-7-9)20-14-11(17)4-3-10(16)13(14)15/h3-4,9,12,18H,2,5-8H2,1H3/t9-,12-/m0/s1
InChIKeyUAZLGPXPUWODDF-CABZTGNLSA-N
MW305.75 g/mol
LogP3.01
Rot. Bonds6

About (3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine

(3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine (PubChem CID 66861026) has the molecular formula C14H18ClF2NO2 and a molecular weight of 305.75 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine
PubChem CID66861026
Molecular FormulaC14H18ClF2NO2
Molecular Weight305.75 g/mol
Exact Mass305.10
IUPAC Name(3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine
SMILESCCOC[C@H](Oc1c(F)ccc(F)c1Cl)[C@H]1CCNC1
InChIInChI=1S/C14H18ClF2NO2/c1-2-19-8-12(9-5-6-18-7-9)20-14-11(17)4-3-10(16)13(14)15/h3-4,9,12,18H,2,5-8H2,1H3/t9-,12-/m0/s1
InChIKeyUAZLGPXPUWODDF-CABZTGNLSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine
CID 66891700
3-[(1S)-1-(4-chloro-2,6-difluorophenoxy)propyl]pyrrolidine
CID 66889861
(3S)-3-[(1S)-1-(3-chloro-2,6-difluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66848802
(3S)-3-[(2-chloro-6-fluoro-3-methylphenoxy)-cyclopropylmethyl]pyrrolidine
CID 66892439
3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine
CID 66891945
(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)-2-propan-2-yloxyethyl]pyrrolidine
CID 66860095
(3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine
CID 66892006
(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine
CID 66892587
(3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892178
3-[(2-chloro-6-fluoro-3-methylphenoxy)-phenylmethyl]pyrrolidine
CID 76807736
(3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine
CID 66890259
(3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine
CID 66892286

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine (CID 66861026) is (3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine is CCOC[C@H](Oc1c(F)ccc(F)c1Cl)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine?
The InChIKey is UAZLGPXPUWODDF-CABZTGNLSA-N. The full InChI is InChI=1S/C14H18ClF2NO2/c1-2-19-8-12(9-5-6-18-7-9)20-14-11(17)4-3-10(16)13(14)15/h3-4,9,12,18H,2,5-8H2,1H3/t9-,12-/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine?
(3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine has a molecular weight of 305.75 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-(2-chloro-3,6-difluorophenoxy)-2-ethoxyethyl]pyrrolidine is sourced from PubChem (CID 66861026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).