(2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine

C21H21NO2S — CID 59752905

IUPAC(2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine
SMILESc1cc(-c2ccc(Oc3ccc(OC[C@H]4CCCN4)cc3)cc2)cs1
InChIInChI=1S/C21H21NO2S/c1-2-18(22-12-1)14-23-19-7-9-21(10-8-19)24-20-5-3-16(4-6-20)17-11-13-25-15-17/h3-11,13,15,18,22H,1-2,12,14H2/t18-/m1/s1
InChIKeyZMEBTYINABLGOV-GOSISDBHSA-N
MW351.47 g/mol
LogP5.34
Rot. Bonds6

About (2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine

(2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine (PubChem CID 59752905) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is (2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine
PubChem CID59752905
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name(2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine
SMILESc1cc(-c2ccc(Oc3ccc(OC[C@H]4CCCN4)cc3)cc2)cs1
InChIInChI=1S/C21H21NO2S/c1-2-18(22-12-1)14-23-19-7-9-21(10-8-19)24-20-5-3-16(4-6-20)17-11-13-25-15-17/h3-11,13,15,18,22H,1-2,12,14H2/t18-/m1/s1
InChIKeyZMEBTYINABLGOV-GOSISDBHSA-N
XLogP5.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
CID 44129624
(S)-2-((4-(4-(thiophen-3-yl)phenoxy)phenoxy)methyl)piperidine
CID 46888240
1-[2-(4-Thiophen-3-ylmethyl-phenoxy)-ethyl]-pyrrolidine
CID 10708447
(R)-2-[4-(4-Thiophen-3-yl-benzyl)phenoxymethyl]pyrrolidine
CID 44818806
(S)-2-((4-(4-(thiophen-2-yl)benzyl)phenoxy)methyl)piperidine
CID 46888192
(S)-2-((4-(4-(thiophen-3-yl)benzyl)phenoxy)methyl)piperidine
CID 46888239
2-Propanamine,N-[2-[4-[(4-methoxyphenyl)-2-thienylmethyl]phenoxy]ethyl]-N-(1-methylethyl)-
CID 71502983
N-[2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 71503053
N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 162646907
2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]-N,N-dimethylethanamine
CID 44456041
2-[4-[[2-[4-(2-Pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
CID 10528448
N-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
CID 10553461

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine?
The IUPAC name of (2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine (CID 59752905) is (2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine.
What is the SMILES notation for (2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine?
The canonical SMILES for (2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine is c1cc(-c2ccc(Oc3ccc(OC[C@H]4CCCN4)cc3)cc2)cs1.
What is the InChIKey of (2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine?
The InChIKey is ZMEBTYINABLGOV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-2-18(22-12-1)14-23-19-7-9-21(10-8-19)24-20-5-3-16(4-6-20)17-11-13-25-15-17/h3-11,13,15,18,22H,1-2,12,14H2/t18-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine?
(2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine has a molecular weight of 351.47 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine is sourced from PubChem (CID 59752905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).