(3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine

C17H17Cl2NO — CID 71562586

IUPAC(3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine
SMILESClc1cccc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C17H17Cl2NO/c18-14-7-4-8-15(19)17(14)21-16(13-9-10-20-11-13)12-5-2-1-3-6-12/h1-8,13,16,20H,9-11H2/t13-,16-/m0/s1
InChIKeyURVPSAOJVKMKND-BBRMVZONSA-N
MW322.24 g/mol
LogP4.72
Rot. Bonds4

About (3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine

(3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine (PubChem CID 71562586) has the molecular formula C17H17Cl2NO and a molecular weight of 322.24 g/mol. Its IUPAC name is (3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine
PubChem CID71562586
Molecular FormulaC17H17Cl2NO
Molecular Weight322.24 g/mol
Exact Mass321.07
IUPAC Name(3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine
SMILESClc1cccc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C17H17Cl2NO/c18-14-7-4-8-15(19)17(14)21-16(13-9-10-20-11-13)12-5-2-1-3-6-12/h1-8,13,16,20H,9-11H2/t13-,16-/m0/s1
InChIKeyURVPSAOJVKMKND-BBRMVZONSA-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)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine (CID 71562586) is (3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine is Clc1cccc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine?
The InChIKey is URVPSAOJVKMKND-BBRMVZONSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c18-14-7-4-8-15(19)17(14)21-16(13-9-10-20-11-13)12-5-2-1-3-6-12/h1-8,13,16,20H,9-11H2/t13-,16-/m0/s1.
What are the key properties of (3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine?
(3S)-3-[(R)-(2,6-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)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine is sourced from PubChem (CID 71562586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).