(3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine

C17H18ClNO2 — CID 46216005

IUPAC(3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine
SMILESCc1ccc(Oc2cc(Cl)ccc2O[C@H]2CCNC2)cc1
InChIInChI=1S/C17H18ClNO2/c1-12-2-5-14(6-3-12)20-17-10-13(18)4-7-16(17)21-15-8-9-19-11-15/h2-7,10,15,19H,8-9,11H2,1H3/t15-/m0/s1
InChIKeyJDSMKLDBOOACSC-HNNXBMFYSA-N
MW303.79 g/mol
LogP4.18
Rot. Bonds4

About (3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine

(3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine (PubChem CID 46216005) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine
PubChem CID46216005
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine
SMILESCc1ccc(Oc2cc(Cl)ccc2O[C@H]2CCNC2)cc1
InChIInChI=1S/C17H18ClNO2/c1-12-2-5-14(6-3-12)20-17-10-13(18)4-7-16(17)21-15-8-9-19-11-15/h2-7,10,15,19H,8-9,11H2,1H3/t15-/m0/s1
InChIKeyJDSMKLDBOOACSC-HNNXBMFYSA-N
XLogP4.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-chloro-2-(3-chlorophenoxy)phenoxy]pyrrolidine
CID 67348330
3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine
CID 67349241
3-(4-methylphenoxy)pyrrolidine
CID 18337173
3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidine
CID 46215141
(3R)-3-(4-chloro-2-propan-2-ylphenoxy)pyrrolidine
CID 86322333
(3R)-3-(2-chloro-4-methoxyphenoxy)pyrrolidine
CID 86322342
3-(4-chloro-2-phenylphenoxy)pyrrolidine;hydrochloride
CID 56830904
3-(2-chloro-5-methoxyphenoxy)pyrrolidine
CID 84691503
3-(4-chloro-2-methoxyphenoxy)azetidine
CID 131025612
(3S)-3-(2,5-dichlorophenoxy)piperidine
CID 26191322
(3S)-3-(4-chloro-3-methylphenoxy)pyrrolidine
CID 86314613
3-(5-methoxy-2-methylphenoxy)pyrrolidine
CID 84675320

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine?
The IUPAC name of (3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine (CID 46216005) is (3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine.
What is the SMILES notation for (3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine?
The canonical SMILES for (3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine is Cc1ccc(Oc2cc(Cl)ccc2O[C@H]2CCNC2)cc1.
What is the InChIKey of (3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine?
The InChIKey is JDSMKLDBOOACSC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-12-2-5-14(6-3-12)20-17-10-13(18)4-7-16(17)21-15-8-9-19-11-15/h2-7,10,15,19H,8-9,11H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine?
(3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine has a molecular weight of 303.79 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-2-(4-methylphenoxy)phenoxy]pyrrolidine is sourced from PubChem (CID 46216005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).