(2S)-2-(3,4-diphenoxyphenyl)pyrrolidine

C22H21NO2 — CID 171196212

IUPAC(2S)-2-(3,4-diphenoxyphenyl)pyrrolidine
SMILESc1ccc(Oc2ccc([C@@H]3CCCN3)cc2Oc2ccccc2)cc1
InChIInChI=1S/C22H21NO2/c1-3-8-18(9-4-1)24-21-14-13-17(20-12-7-15-23-20)16-22(21)25-19-10-5-2-6-11-19/h1-6,8-11,13-14,16,20,23H,7,12,15H2/t20-/m0/s1
InChIKeyLSDPELQFHPTIPU-FQEVSTJZSA-N
MW331.42 g/mol
LogP5.70
Rot. Bonds5

About (2S)-2-(3,4-diphenoxyphenyl)pyrrolidine

(2S)-2-(3,4-diphenoxyphenyl)pyrrolidine (PubChem CID 171196212) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-2-(3,4-diphenoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(3,4-diphenoxyphenyl)pyrrolidine
PubChem CID171196212
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name(2S)-2-(3,4-diphenoxyphenyl)pyrrolidine
SMILESc1ccc(Oc2ccc([C@@H]3CCCN3)cc2Oc2ccccc2)cc1
InChIInChI=1S/C22H21NO2/c1-3-8-18(9-4-1)24-21-14-13-17(20-12-7-15-23-20)16-22(21)25-19-10-5-2-6-11-19/h1-6,8-11,13-14,16,20,23H,7,12,15H2/t20-/m0/s1
InChIKeyLSDPELQFHPTIPU-FQEVSTJZSA-N
XLogP5.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,4-diphenoxyphenyl)piperidine
CID 171194795
(2R)-2-(3-phenoxyphenyl)azetidine
CID 171197153
(2S)-2-(3,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171194815
(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)piperidine
CID 171195670
(2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)pyrrolidine
CID 66519768
(2S)-2-(3-ethoxy-4-phenylmethoxyphenyl)piperidine
CID 171195092
(2S)-2-phenylpiperidine
CID 10997356
2-(3,4-diethoxyphenyl)piperidine
CID 4544824
2-(3-bromo-4-cyclobutyloxyphenyl)pyrrolidine
CID 117477253
2-(3-iodophenyl)pyrrolidine;hydrochloride
CID 154803675
(2R)-2-(4-benzylphenyl)pyrrolidine
CID 66519680
2-[4-(cyclopropylmethoxy)-3-methoxyphenyl]pyrrolidine
CID 117371452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-diphenoxyphenyl)pyrrolidine?
The IUPAC name of (2S)-2-(3,4-diphenoxyphenyl)pyrrolidine (CID 171196212) is (2S)-2-(3,4-diphenoxyphenyl)pyrrolidine.
What is the SMILES notation for (2S)-2-(3,4-diphenoxyphenyl)pyrrolidine?
The canonical SMILES for (2S)-2-(3,4-diphenoxyphenyl)pyrrolidine is c1ccc(Oc2ccc([C@@H]3CCCN3)cc2Oc2ccccc2)cc1.
What is the InChIKey of (2S)-2-(3,4-diphenoxyphenyl)pyrrolidine?
The InChIKey is LSDPELQFHPTIPU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21NO2/c1-3-8-18(9-4-1)24-21-14-13-17(20-12-7-15-23-20)16-22(21)25-19-10-5-2-6-11-19/h1-6,8-11,13-14,16,20,23H,7,12,15H2/t20-/m0/s1.
What are the key properties of (2S)-2-(3,4-diphenoxyphenyl)pyrrolidine?
(2S)-2-(3,4-diphenoxyphenyl)pyrrolidine has a molecular weight of 331.42 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-diphenoxyphenyl)pyrrolidine is sourced from PubChem (CID 171196212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).