(3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine

C17H17Cl2NO — CID 71562588

IUPAC(3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine
SMILESClc1cc(Cl)cc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1
InChIInChI=1S/C17H17Cl2NO/c18-14-8-15(19)10-16(9-14)21-17(13-6-7-20-11-13)12-4-2-1-3-5-12/h1-5,8-10,13,17,20H,6-7,11H2/t13-,17-/m0/s1
InChIKeyMJNJOFYBUSUCSO-GUYCJALGSA-N
MW322.24 g/mol
LogP4.72
Rot. Bonds4

About (3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine

(3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine (PubChem CID 71562588) has the molecular formula C17H17Cl2NO and a molecular weight of 322.24 g/mol. Its IUPAC name is (3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine
PubChem CID71562588
Molecular FormulaC17H17Cl2NO
Molecular Weight322.24 g/mol
Exact Mass321.07
IUPAC Name(3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine
SMILESClc1cc(Cl)cc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1
InChIInChI=1S/C17H17Cl2NO/c18-14-8-15(19)10-16(9-14)21-17(13-6-7-20-11-13)12-4-2-1-3-5-12/h1-5,8-10,13,17,20H,6-7,11H2/t13-,17-/m0/s1
InChIKeyMJNJOFYBUSUCSO-GUYCJALGSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine (CID 71562588) is (3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine is Clc1cc(Cl)cc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1.
What is the InChIKey of (3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine?
The InChIKey is MJNJOFYBUSUCSO-GUYCJALGSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c18-14-8-15(19)10-16(9-14)21-17(13-6-7-20-11-13)12-4-2-1-3-5-12/h1-5,8-10,13,17,20H,6-7,11H2/t13-,17-/m0/s1.
What are the key properties of (3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine?
(3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine has a molecular weight of 322.24 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine is sourced from PubChem (CID 71562588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).