(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine

C14H19Cl2NO — CID 66892587

IUPAC(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine
SMILESCCC[C@H](Oc1c(Cl)cccc1Cl)[C@@H]1CCNC1
InChIInChI=1S/C14H19Cl2NO/c1-2-4-13(10-7-8-17-9-10)18-14-11(15)5-3-6-12(14)16/h3,5-6,10,13,17H,2,4,7-9H2,1H3/t10-,13+/m1/s1
InChIKeyCPSCQSFAVUTEIM-MFKMUULPSA-N
MW288.22 g/mol
LogP4.15
Rot. Bonds5

About (3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine

(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine (PubChem CID 66892587) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine
PubChem CID66892587
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine
SMILESCCC[C@H](Oc1c(Cl)cccc1Cl)[C@@H]1CCNC1
InChIInChI=1S/C14H19Cl2NO/c1-2-4-13(10-7-8-17-9-10)18-14-11(15)5-3-6-12(14)16/h3,5-6,10,13,17H,2,4,7-9H2,1H3/t10-,13+/m1/s1
InChIKeyCPSCQSFAVUTEIM-MFKMUULPSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine
CID 66892158
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine
CID 66891122
(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)-2-propan-2-yloxyethyl]pyrrolidine
CID 66860095
(3R)-3-[(1S)-1-[3-chloro-2-(trifluoromethyl)phenoxy]butyl]pyrrolidine
CID 66892340
3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine
CID 77164058
4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine
CID 66752999
(3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine
CID 66892006
3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine
CID 66848829
(3R)-3-[(R)-(2,6-dichlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine
CID 66860705
(3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892178
3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine
CID 66891700
3-[(1R)-1-(3-chloro-2-methylphenoxy)-2-ethylsulfanylethyl]pyrrolidine
CID 66859931

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine?
The IUPAC name of (3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine (CID 66892587) is (3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine.
What is the SMILES notation for (3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine?
The canonical SMILES for (3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine is CCC[C@H](Oc1c(Cl)cccc1Cl)[C@@H]1CCNC1.
What is the InChIKey of (3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine?
The InChIKey is CPSCQSFAVUTEIM-MFKMUULPSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c1-2-4-13(10-7-8-17-9-10)18-14-11(15)5-3-6-12(14)16/h3,5-6,10,13,17H,2,4,7-9H2,1H3/t10-,13+/m1/s1.
What are the key properties of (3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine?
(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine has a molecular weight of 288.22 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine is sourced from PubChem (CID 66892587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).