(3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine

C16H23Cl2NO — CID 66849223

IUPAC(3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine
SMILESCCC(CC)[C@H](Oc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIInChI=1S/C16H23Cl2NO/c1-3-11(4-2)16(12-8-9-19-10-12)20-14-7-5-6-13(17)15(14)18/h5-7,11-12,16,19H,3-4,8-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyCTBLBUWTTBAGOM-LRDDRELGSA-N
MW316.27 g/mol
LogP4.79
Rot. Bonds6

About (3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine

(3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine (PubChem CID 66849223) has the molecular formula C16H23Cl2NO and a molecular weight of 316.27 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine
PubChem CID66849223
Molecular FormulaC16H23Cl2NO
Molecular Weight316.27 g/mol
Exact Mass315.12
IUPAC Name(3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine
SMILESCCC(CC)[C@H](Oc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIInChI=1S/C16H23Cl2NO/c1-3-11(4-2)16(12-8-9-19-10-12)20-14-7-5-6-13(17)15(14)18/h5-7,11-12,16,19H,3-4,8-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyCTBLBUWTTBAGOM-LRDDRELGSA-N
XLogP4.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine
CID 66848829
(3S)-3-[(1R)-1-(2,3-dichlorophenoxy)-2-phenylmethoxyethyl]pyrrolidine
CID 66859718
(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine
CID 66892158
2-[(2,3-dichlorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole
CID 66752243
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine
CID 66891122
3-[(3-chloro-2-methylphenoxy)-cyclopropylmethyl]pyrrolidine
CID 76656768
(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine
CID 66892587
3-[(1R)-1-(3-chloro-2-methylphenoxy)-2-ethylsulfanylethyl]pyrrolidine
CID 66859931
3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine
CID 77163909
(3S)-3-[(R)-(2-chlorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66890173
(3R)-3-[(1S)-1-[3-chloro-2-(trifluoromethyl)phenoxy]butyl]pyrrolidine
CID 66892340
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892688

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine (CID 66849223) is (3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine is CCC(CC)[C@H](Oc1cccc(Cl)c1Cl)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine?
The InChIKey is CTBLBUWTTBAGOM-LRDDRELGSA-N. The full InChI is InChI=1S/C16H23Cl2NO/c1-3-11(4-2)16(12-8-9-19-10-12)20-14-7-5-6-13(17)15(14)18/h5-7,11-12,16,19H,3-4,8-10H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine?
(3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine has a molecular weight of 316.27 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine is sourced from PubChem (CID 66849223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).